2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide

C94H135N25O5S10 — CID 158845997

IUPAC2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide
SMILESCC1CCCc2sc3nc(SCC(=O)NCCN(C)C)nc(N)c3c21.CC1CCc2c(sc3nc(SCC(=O)NCCN(C)C)nc(N)c23)C1.CCC1CCc2c(sc3nc(SCC(=O)NCCN(C)C)nc(N)c23)C1.CN(C)CCNC(=O)CSc1nc(N)c2c3c(sc2n1)CC(C(C)(C)C)CC3.CN(C)CCNC(=O)CSc1nc(N)c2c3c(sc2n1)CC(c1ccccc1)CC3
InChIInChI=1S/C22H27N5OS2.C20H31N5OS2.C18H27N5OS2.2C17H25N5OS2/c1-27(2)11-10-24-18(28)13-29-22-25-20(23)19-16-9-8-15(14-6-4-3-5-7-14)12-17(16)30-21(19)26-22;1-20(2,3)12-6-7-13-14(10-12)28-18-16(13)17(21)23-19(24-18)27-11-15(26)22-8-9-25(4)5;1-4-11-5-6-12-13(9-11)26-17-15(12)16(19)21-18(22-17)25-10-14(24)20-7-8-23(2)3;1-10-4-5-11-12(8-10)25-16-14(11)15(18)20-17(21-16)24-9-13(23)19-6-7-22(2)3;1-10-5-4-6-11-13(10)14-15(18)20-17(21-16(14)25-11)24-9-12(23)19-7-8-22(2)3/h3-7,15H,8-13H2,1-2H3,(H,24,28)(H2,23,25,26);12H,6-11H2,1-5H3,(H,22,26)(H2,21,23,24);11H,4-10H2,1-3H3,(H,20,24)(H2,19,21,22);2*10H,4-9H2,1-3H3,(H,19,23)(H2,18,20,21)
InChIKeyIYVLHYRFITYFGN-UHFFFAOYSA-N
MW2015.95 g/mol
LogP13.72
Rot. Bonds32

About 2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide

2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide (PubChem CID 158845997) has the molecular formula C94H135N25O5S10 and a molecular weight of 2015.95 g/mol. Its IUPAC name is 2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide.

Molecular Properties

Compound Name2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide
PubChem CID158845997
Molecular FormulaC94H135N25O5S10
Molecular Weight2015.95 g/mol
Exact Mass2013.83
IUPAC Name2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide
SMILESCC1CCCc2sc3nc(SCC(=O)NCCN(C)C)nc(N)c3c21.CC1CCc2c(sc3nc(SCC(=O)NCCN(C)C)nc(N)c23)C1.CCC1CCc2c(sc3nc(SCC(=O)NCCN(C)C)nc(N)c23)C1.CN(C)CCNC(=O)CSc1nc(N)c2c3c(sc2n1)CC(C(C)(C)C)CC3.CN(C)CCNC(=O)CSc1nc(N)c2c3c(sc2n1)CC(c1ccccc1)CC3
InChIInChI=1S/C22H27N5OS2.C20H31N5OS2.C18H27N5OS2.2C17H25N5OS2/c1-27(2)11-10-24-18(28)13-29-22-25-20(23)19-16-9-8-15(14-6-4-3-5-7-14)12-17(16)30-21(19)26-22;1-20(2,3)12-6-7-13-14(10-12)28-18-16(13)17(21)23-19(24-18)27-11-15(26)22-8-9-25(4)5;1-4-11-5-6-12-13(9-11)26-17-15(12)16(19)21-18(22-17)25-10-14(24)20-7-8-23(2)3;1-10-4-5-11-12(8-10)25-16-14(11)15(18)20-17(21-16)24-9-13(23)19-6-7-22(2)3;1-10-5-4-6-11-13(10)14-15(18)20-17(21-16(14)25-11)24-9-12(23)19-7-8-22(2)3/h3-7,15H,8-13H2,1-2H3,(H,24,28)(H2,23,25,26);12H,6-11H2,1-5H3,(H,22,26)(H2,21,23,24);11H,4-10H2,1-3H3,(H,20,24)(H2,19,21,22);2*10H,4-9H2,1-3H3,(H,19,23)(H2,18,20,21)
InChIKeyIYVLHYRFITYFGN-UHFFFAOYSA-N
XLogP13.72
TPSA420.70 Ų
H-Bond Donors10
H-Bond Acceptors35
Rotatable Bonds32
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002015.95
LogP ≤ 513.72
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1035

Analyze 2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide with MolForge

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Related Compounds

4-[[1-(5-Phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]piperazin-2-one;5-phenyl-4-[4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]piperidin-1-yl]thieno[2,3-d]pyrimidine
CID 89579472
2-(4-ethylphenyl)-1-[(1S,4S)-5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone;bis(2-(3-ethylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone);3-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]pyrrolidin-2-one;2-(4-pentan-2-ylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 157100140
N,N-dimethyl-1-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide;2-[4-(ethylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;N-methyl-1-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide;2-[4-(methylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-(propylsulfonylmethyl)phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 160622981
2,6-dimethyl-N-(3-phenylpropyl)thieno[2,3-d]pyrimidin-4-amine;2-ethyl-5-methyl-N-(3-phenylpropyl)thieno[2,3-d]pyrimidin-4-amine;2-ethyl-6-methyl-N-(3-phenylpropyl)thieno[2,3-d]pyrimidin-4-amine;2-ethyl-N-(3-phenylpropyl)thieno[2,3-d]pyrimidin-4-amine;5-methyl-2-(3-methylphenyl)-N-(3-phenylpropyl)thieno[2,3-d]pyrimidin-4-amine;2-methyl-N-(3-phenylpropyl)thieno[2,3-d]pyrimidin-4-amine;6-methyl-N-(3-phenylpropyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;6-methyl-N-(3-phenylpropyl)-2-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine;N-(3-phenylpropyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;N-(3-phenylpropyl)-2-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine
CID 164962532
N-methyl-N-[1-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]pyrrolidin-3-yl]acetamide;1-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 89579608
1-methyl-4-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methylamino]pyrrolidin-2-one;(3S)-1-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]piperidin-3-amine
CID 89579775
N,N-dimethyl-1-[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]piperidin-4-amine;1-methyl-N-[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]piperidin-4-amine;N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 89582594
4-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]piperidin-1-yl]-5-phenylthieno[2,3-d]pyrimidine;2-[methyl-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]amino]-1-pyrrolidin-1-ylethanone
CID 89582647
N-methyl-N-(1-methylpyrrolidin-3-yl)-1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;N-methyl-N-[1-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]pyrrolidin-3-yl]acetamide
CID 117739150
2-tert-butyl-2-[2-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methylamino]ethyl]pyrrolidine-1-carboxylic acid;(3R)-N,N-dimethyl-1-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]pyrrolidin-3-amine
CID 117739153
2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)acetamide
CID 134595358
7-Tert-butyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-(2-pyrrolidin-1-ylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-(2-pyrrolidin-1-ylethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 157097269

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide?
The IUPAC name of 2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide (CID 158845997) is 2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide.
What is the SMILES notation for 2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide?
The canonical SMILES for 2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide is CC1CCCc2sc3nc(SCC(=O)NCCN(C)C)nc(N)c3c21.CC1CCc2c(sc3nc(SCC(=O)NCCN(C)C)nc(N)c23)C1.CCC1CCc2c(sc3nc(SCC(=O)NCCN(C)C)nc(N)c23)C1.CN(C)CCNC(=O)CSc1nc(N)c2c3c(sc2n1)CC(C(C)(C)C)CC3.CN(C)CCNC(=O)CSc1nc(N)c2c3c(sc2n1)CC(c1ccccc1)CC3.
What is the InChIKey of 2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide?
The InChIKey is IYVLHYRFITYFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5OS2.C20H31N5OS2.C18H27N5OS2.2C17H25N5OS2/c1-27(2)11-10-24-18(28)13-29-22-25-20(23)19-16-9-8-15(14-6-4-3-5-7-14)12-17(16)30-21(19)26-22;1-20(2,3)12-6-7-13-14(10-12)28-18-16(13)17(21)23-19(24-18)27-11-15(26)22-8-9-25(4)5;1-4-11-5-6-12-13(9-11)26-17-15(12)16(19)21-18(22-17)25-10-14(24)20-7-8-23(2)3;1-10-4-5-11-12(8-10)25-16-14(11)15(18)20-17(21-16)24-9-13(23)19-6-7-22(2)3;1-10-5-4-6-11-13(10)14-15(18)20-17(21-16(14)25-11)24-9-12(23)19-7-8-22(2)3/h3-7,15H,8-13H2,1-2H3,(H,24,28)(H2,23,25,26);12H,6-11H2,1-5H3,(H,22,26)(H2,21,23,24);11H,4-10H2,1-3H3,(H,20,24)(H2,19,21,22);2*10H,4-9H2,1-3H3,(H,19,23)(H2,18,20,21).
What are the key properties of 2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide?
2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide has a molecular weight of 2015.95 g/mol, XLogP of 13.72, 32 rotatable bonds, 10 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-5-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide;2-[(4-amino-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide is sourced from PubChem (CID 158845997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).