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

C14H9N7OS2 — CID 137076212

IUPAC(8S)-8,10-dithiophen-2-yl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
SMILESO=c1[nH]nc(-c2cccs2)c2c1Nc1nnnn1[C@@H]2c1cccs1
InChIInChI=1S/C14H9N7OS2/c22-13-11-9(10(16-17-13)7-3-1-5-23-7)12(8-4-2-6-24-8)21-14(15-11)18-19-20-21/h1-6,12H,(H,17,22)(H,15,18,20)/t12-/m1/s1
InChIKeyIZHDTXLVFHTYBN-GFCCVEGCSA-N
MW355.41 g/mol
LogP2.24
Rot. Bonds2

About (8S)-8,10-dithiophen-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)-8,10-dithiophen-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 137076212) has the molecular formula C14H9N7OS2 and a molecular weight of 355.41 g/mol. Its IUPAC name is (8S)-8,10-dithiophen-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)-8,10-dithiophen-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 CID137076212
Molecular FormulaC14H9N7OS2
Molecular Weight355.41 g/mol
Exact Mass355.03
IUPAC Name(8S)-8,10-dithiophen-2-yl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
SMILESO=c1[nH]nc(-c2cccs2)c2c1Nc1nnnn1[C@@H]2c1cccs1
InChIInChI=1S/C14H9N7OS2/c22-13-11-9(10(16-17-13)7-3-1-5-23-7)12(8-4-2-6-24-8)21-14(15-11)18-19-20-21/h1-6,12H,(H,17,22)(H,15,18,20)/t12-/m1/s1
InChIKeyIZHDTXLVFHTYBN-GFCCVEGCSA-N
XLogP2.24
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (8S)-8,10-dithiophen-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

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Related Compounds

(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
(8R)-8-(3-hydroxyphenyl)-10-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 137076214
(8R)-8-(4-methoxyphenyl)-10-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 137076190
(8S)-8-(2,4-dichlorophenyl)-10-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 136831399
(8R)-10-(4-nitrophenyl)-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 137076141
(8R)-8-(2,4-dimethoxyphenyl)-10-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 136831394
(8S)-8-(2,5-dimethoxyphenyl)-10-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 136831395
(8R)-8-(3-ethoxy-4-hydroxyphenyl)-10-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 136831397
10-phenyl-8-pyridin-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 135715329
8-(4-bromophenyl)-10-phenyl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 135715314
8,10-bis(4-methylphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 135715334
(8S)-8,10-bis(4-bromophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 137157658

Frequently Asked Questions

What is the IUPAC name of (8S)-8,10-dithiophen-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)-8,10-dithiophen-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 137076212) is (8S)-8,10-dithiophen-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)-8,10-dithiophen-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)-8,10-dithiophen-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 O=c1[nH]nc(-c2cccs2)c2c1Nc1nnnn1[C@@H]2c1cccs1.
What is the InChIKey of (8S)-8,10-dithiophen-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 IZHDTXLVFHTYBN-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H9N7OS2/c22-13-11-9(10(16-17-13)7-3-1-5-23-7)12(8-4-2-6-24-8)21-14(15-11)18-19-20-21/h1-6,12H,(H,17,22)(H,15,18,20)/t12-/m1/s1.
What are the key properties of (8S)-8,10-dithiophen-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)-8,10-dithiophen-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 355.41 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8,10-dithiophen-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 137076212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).