(8S)-10-(4-methoxyphenyl)-8-thiophen-2-yl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one

C17H13N7O2S — CID 135920784

IUPAC(8S)-10-(4-methoxyphenyl)-8-thiophen-2-yl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
SMILESCOc1ccc(-c2n[nH]c(=O)c3c2[C@@H](c2cccs2)n2nnnc2N3)cc1
InChIInChI=1S/C17H13N7O2S/c1-26-10-6-4-9(5-7-10)13-12-14(16(25)20-19-13)18-17-21-22-23-24(17)15(12)11-3-2-8-27-11/h2-8,15H,1H3,(H,20,25)(H,18,21,23)/t15-/m1/s1
InChIKeyYBWRUJSQGIEUMM-OAHLLOKOSA-N
MW379.41 g/mol
LogP2.19
Rot. Bonds3

About (8S)-10-(4-methoxyphenyl)-8-thiophen-2-yl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one

(8S)-10-(4-methoxyphenyl)-8-thiophen-2-yl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one (PubChem CID 135920784) has the molecular formula C17H13N7O2S and a molecular weight of 379.41 g/mol. Its IUPAC name is (8S)-10-(4-methoxyphenyl)-8-thiophen-2-yl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one.

Molecular Properties

Compound Name(8S)-10-(4-methoxyphenyl)-8-thiophen-2-yl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
PubChem CID135920784
Molecular FormulaC17H13N7O2S
Molecular Weight379.41 g/mol
Exact Mass379.09
IUPAC Name(8S)-10-(4-methoxyphenyl)-8-thiophen-2-yl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
SMILESCOc1ccc(-c2n[nH]c(=O)c3c2[C@@H](c2cccs2)n2nnnc2N3)cc1
InChIInChI=1S/C17H13N7O2S/c1-26-10-6-4-9(5-7-10)13-12-14(16(25)20-19-13)18-17-21-22-23-24(17)15(12)11-3-2-8-27-11/h2-8,15H,1H3,(H,20,25)(H,18,21,23)/t15-/m1/s1
InChIKeyYBWRUJSQGIEUMM-OAHLLOKOSA-N
XLogP2.19
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (8S)-10-(4-methoxyphenyl)-8-thiophen-2-yl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8S)-10-(4-methoxyphenyl)-8-thiophen-2-yl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one?
The IUPAC name of (8S)-10-(4-methoxyphenyl)-8-thiophen-2-yl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one (CID 135920784) is (8S)-10-(4-methoxyphenyl)-8-thiophen-2-yl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one.
What is the SMILES notation for (8S)-10-(4-methoxyphenyl)-8-thiophen-2-yl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one?
The canonical SMILES for (8S)-10-(4-methoxyphenyl)-8-thiophen-2-yl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one is COc1ccc(-c2n[nH]c(=O)c3c2[C@@H](c2cccs2)n2nnnc2N3)cc1.
What is the InChIKey of (8S)-10-(4-methoxyphenyl)-8-thiophen-2-yl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one?
The InChIKey is YBWRUJSQGIEUMM-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H13N7O2S/c1-26-10-6-4-9(5-7-10)13-12-14(16(25)20-19-13)18-17-21-22-23-24(17)15(12)11-3-2-8-27-11/h2-8,15H,1H3,(H,20,25)(H,18,21,23)/t15-/m1/s1.
What are the key properties of (8S)-10-(4-methoxyphenyl)-8-thiophen-2-yl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one?
(8S)-10-(4-methoxyphenyl)-8-thiophen-2-yl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one has a molecular weight of 379.41 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-10-(4-methoxyphenyl)-8-thiophen-2-yl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one is sourced from PubChem (CID 135920784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).