(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

C16H9Cl2N7OS — CID 136831399

IUPAC(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
SMILESO=c1[nH]nc(-c2cccs2)c2c1Nc1nnnn1[C@@H]2c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H9Cl2N7OS/c17-7-3-4-8(9(18)6-7)14-11-12(10-2-1-5-27-10)20-21-15(26)13(11)19-16-22-23-24-25(14)16/h1-6,14H,(H,21,26)(H,19,22,24)/t14-/m1/s1
InChIKeyJQRBHVIPWBJKGL-CQSZACIVSA-N
MW418.27 g/mol
LogP3.49
Rot. Bonds2

About (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

(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 (PubChem CID 136831399) has the molecular formula C16H9Cl2N7OS and a molecular weight of 418.27 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID136831399
Molecular FormulaC16H9Cl2N7OS
Molecular Weight418.27 g/mol
Exact Mass417.00
IUPAC Name(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
SMILESO=c1[nH]nc(-c2cccs2)c2c1Nc1nnnn1[C@@H]2c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H9Cl2N7OS/c17-7-3-4-8(9(18)6-7)14-11-12(10-2-1-5-27-10)20-21-15(26)13(11)19-16-22-23-24-25(14)16/h1-6,14H,(H,21,26)(H,19,22,24)/t14-/m1/s1
InChIKeyJQRBHVIPWBJKGL-CQSZACIVSA-N
XLogP3.49
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.27
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=c1[nH]nc(-c2cccs2)c2c1Nc1nnnn1[C@@H]2c1ccc(Cl)cc1Cl.
What is the InChIKey of (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?
The InChIKey is JQRBHVIPWBJKGL-CQSZACIVSA-N. The full InChI is InChI=1S/C16H9Cl2N7OS/c17-7-3-4-8(9(18)6-7)14-11-12(10-2-1-5-27-10)20-21-15(26)13(11)19-16-22-23-24-25(14)16/h1-6,14H,(H,21,26)(H,19,22,24)/t14-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 418.27 g/mol, XLogP of 3.49, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 136831399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).