5-methyl-3-thiophen-2-yl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one

C13H11N3OS2 — CID 135875694

IUPAC5-methyl-3-thiophen-2-yl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one
SMILESCn1nc(-c2cccs2)c2c3c(c(=O)[nH]c21)CSC3
InChIInChI=1S/C13H11N3OS2/c1-16-12-10(11(15-16)9-3-2-4-19-9)7-5-18-6-8(7)13(17)14-12/h2-4H,5-6H2,1H3,(H,14,17)
InChIKeyXZSCUDQNEVBCHZ-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.74
Rot. Bonds1

About 5-methyl-3-thiophen-2-yl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one

5-methyl-3-thiophen-2-yl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one (PubChem CID 135875694) has the molecular formula C13H11N3OS2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 5-methyl-3-thiophen-2-yl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one.

Molecular Properties

Compound Name5-methyl-3-thiophen-2-yl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one
PubChem CID135875694
Molecular FormulaC13H11N3OS2
Molecular Weight289.38 g/mol
Exact Mass289.03
IUPAC Name5-methyl-3-thiophen-2-yl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one
SMILESCn1nc(-c2cccs2)c2c3c(c(=O)[nH]c21)CSC3
InChIInChI=1S/C13H11N3OS2/c1-16-12-10(11(15-16)9-3-2-4-19-9)7-5-18-6-8(7)13(17)14-12/h2-4H,5-6H2,1H3,(H,14,17)
InChIKeyXZSCUDQNEVBCHZ-UHFFFAOYSA-N
XLogP2.74
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-methyl-3-thiophen-2-yl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Methyl-3-(thiophen-2-yl)-4,5,7-triazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3-trien-8-one
CID 135875698
5-Methyl-3-(thiophen-2-yl)-4,5,7-triazatricyclo[7.4.0.0^{2,6}]trideca-1(9),2(6),3-trien-8-one
CID 135875703
5-Methyl-3-phenyl-11-thia-4,5,7-triazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3-trien-8-one
CID 135875693
N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)-2-thiophenecarboxamide
CID 2814958
(5-Amino-3-methyl-4-phenylpyrazol-1-yl)-thiophen-2-ylmethanone
CID 1263277
1-(2-Methyl-5-phenylpyrazol-3-yl)-3-thiophen-2-ylurea
CID 2815277
2-[5-amino-3-(2-thienyl)-1H-pyrazol-1-yl]-5,6-dimethylpyrimidin-4(3H)-one
CID 135876321
US10118930, Example 25
CID 137018450
N-(2-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)thiophene-2-carboxamide
CID 30859087
1,4-dimethyl-3-thiophen-2-yl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135418906
2-[5-amino-3-(2-thienyl)-1H-pyrazol-1-yl]-5-ethyl-6-methylpyrimidin-4(3H)-one
CID 135984526
3-methyl-1-propyl-4-[5-(pyrrolidin-1-ylmethyl)-2-thienyl]-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one
CID 136056136

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-thiophen-2-yl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one?
The IUPAC name of 5-methyl-3-thiophen-2-yl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one (CID 135875694) is 5-methyl-3-thiophen-2-yl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one.
What is the SMILES notation for 5-methyl-3-thiophen-2-yl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one?
The canonical SMILES for 5-methyl-3-thiophen-2-yl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one is Cn1nc(-c2cccs2)c2c3c(c(=O)[nH]c21)CSC3.
What is the InChIKey of 5-methyl-3-thiophen-2-yl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one?
The InChIKey is XZSCUDQNEVBCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3OS2/c1-16-12-10(11(15-16)9-3-2-4-19-9)7-5-18-6-8(7)13(17)14-12/h2-4H,5-6H2,1H3,(H,14,17).
What are the key properties of 5-methyl-3-thiophen-2-yl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one?
5-methyl-3-thiophen-2-yl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one has a molecular weight of 289.38 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-thiophen-2-yl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one is sourced from PubChem (CID 135875694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).