2-[[2-[3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C20H28N4O2S2 — CID 56561172

IUPAC2-[[2-[3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCN(C)C1CCCN(C(=O)CSCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)C1
InChIInChI=1S/C20H28N4O2S2/c1-23(2)13-6-5-9-24(10-13)17(25)12-27-11-16-21-19(26)18-14-7-3-4-8-15(14)28-20(18)22-16/h13H,3-12H2,1-2H3,(H,21,22,26)
InChIKeyMIWDUJJNECYEHE-UHFFFAOYSA-N
MW420.60 g/mol
LogP2.65
Rot. Bonds5

About 2-[[2-[3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[[2-[3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 56561172) has the molecular formula C20H28N4O2S2 and a molecular weight of 420.60 g/mol. Its IUPAC name is 2-[[2-[3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[2-[3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID56561172
Molecular FormulaC20H28N4O2S2
Molecular Weight420.60 g/mol
Exact Mass420.17
IUPAC Name2-[[2-[3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCN(C)C1CCCN(C(=O)CSCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)C1
InChIInChI=1S/C20H28N4O2S2/c1-23(2)13-6-5-9-24(10-13)17(25)12-27-11-16-21-19(26)18-14-7-3-4-8-15(14)28-20(18)22-16/h13H,3-12H2,1-2H3,(H,21,22,26)
InChIKeyMIWDUJJNECYEHE-UHFFFAOYSA-N
XLogP2.65
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8928956
2-[[2-(1,4-diazepan-1-yl)-2-oxoethyl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 119417069
2-[[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 55368608
2-[[2-(1,4-diazepan-1-yl)-2-oxoethyl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride
CID 119417068
(7S)-7-methyl-2-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8928866
(7R)-7-methyl-2-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8928865
N-[2-[cyclohexyl(methyl)amino]ethyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide
CID 86848723
N,N-diethyl-2-[methyl-[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]acetamide
CID 31369918
10-[[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;hydrochloride
CID 119486986
N-(2-amino-2-methylpropyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide;hydrochloride
CID 119628909
2-[[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 39731535
N-[(1S,2R)-2-methylcyclohexyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 8928995

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[2-[3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 56561172) is 2-[[2-[3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[2-[3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[2-[3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CN(C)C1CCCN(C(=O)CSCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)C1.
What is the InChIKey of 2-[[2-[3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is MIWDUJJNECYEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S2/c1-23(2)13-6-5-9-24(10-13)17(25)12-27-11-16-21-19(26)18-14-7-3-4-8-15(14)28-20(18)22-16/h13H,3-12H2,1-2H3,(H,21,22,26).
What are the key properties of 2-[[2-[3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[[2-[3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 420.60 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 56561172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).