tert-butyl 5,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate

C14H16N4O2S — CID 146170643

IUPACtert-butyl 5,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
SMILESCc1c(C(=O)OC(C)(C)C)sc2ncn3c(C)nnc3c12
InChIInChI=1S/C14H16N4O2S/c1-7-9-11-17-16-8(2)18(11)6-15-12(9)21-10(7)13(19)20-14(3,4)5/h6H,1-5H3
InChIKeyKIBWZQTUQICJNN-UHFFFAOYSA-N
MW304.38 g/mol
LogP2.91
Rot. Bonds1

About tert-butyl 5,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate

tert-butyl 5,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate (PubChem CID 146170643) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is tert-butyl 5,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate.

Molecular Properties

Compound Nametert-butyl 5,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
PubChem CID146170643
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Nametert-butyl 5,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
SMILESCc1c(C(=O)OC(C)(C)C)sc2ncn3c(C)nnc3c12
InChIInChI=1S/C14H16N4O2S/c1-7-9-11-17-16-8(2)18(11)6-15-12(9)21-10(7)13(19)20-14(3,4)5/h6H,1-5H3
InChIKeyKIBWZQTUQICJNN-UHFFFAOYSA-N
XLogP2.91
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 5,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 4-(4-ethylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 714518
Ethyl 5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 733150
ethyl 4-[[(3S)-1-ethylpyrrolidin-3-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 171358741
Ethyl 9-methyl-3-(4-methylphenyl)thieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine-8-carboxylate
CID 1193258
ethyl 10,10-dimethyl-10,11-dihydro-8H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine-2-carboxylate
CID 935143
Ethyl 4-amino-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 402994
10,10-dimethyl-10,11-dihydro-8H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine
CID 711350
10,10-dimethyl-5-(methylsulfanyl)-10,11-dihydro-8H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine
CID 743431
(2E)-3-[(10,10-dimethyl(4,10,11-trihydro-8H-1,2,4-triazolo[1'',5''-6',1']pyrim idino[5',4'-4,5]thiopheno[2,3-c]pyran-5-yl))amino]-2-methyl-3-azaprop-2-enoic acid
CID 5447349
5-Methyl-4-(pyrrolidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 6487613
Ethyl 5-methyl-2-(piperidin-1-ylmethyl)-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxylate
CID 8084405
Methyl 2-(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)acetate
CID 177650744

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
The IUPAC name of tert-butyl 5,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate (CID 146170643) is tert-butyl 5,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate.
What is the SMILES notation for tert-butyl 5,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
The canonical SMILES for tert-butyl 5,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate is Cc1c(C(=O)OC(C)(C)C)sc2ncn3c(C)nnc3c12.
What is the InChIKey of tert-butyl 5,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
The InChIKey is KIBWZQTUQICJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-7-9-11-17-16-8(2)18(11)6-15-12(9)21-10(7)13(19)20-14(3,4)5/h6H,1-5H3.
What are the key properties of tert-butyl 5,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
tert-butyl 5,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate has a molecular weight of 304.38 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate is sourced from PubChem (CID 146170643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).