12-phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;hydrochloride

C14H9ClN4O2S — CID 142642100

IUPAC12-phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;hydrochloride
SMILESCl.O=c1[nH]c(=O)c2sc3ncc(-c4ccccc4)nc3c2[nH]1
InChIInChI=1S/C14H8N4O2S.ClH/c19-12-11-9(17-14(20)18-12)10-13(21-11)15-6-8(16-10)7-4-2-1-3-5-7;/h1-6H,(H2,17,18,19,20);1H
InChIKeyWWHHPXNRXFCQML-UHFFFAOYSA-N
MW332.77 g/mol
LogP2.31
Rot. Bonds1

About 12-phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;hydrochloride

12-phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;hydrochloride (PubChem CID 142642100) has the molecular formula C14H9ClN4O2S and a molecular weight of 332.77 g/mol. Its IUPAC name is 12-phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;hydrochloride.

Molecular Properties

Compound Name12-phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;hydrochloride
PubChem CID142642100
Molecular FormulaC14H9ClN4O2S
Molecular Weight332.77 g/mol
Exact Mass332.01
IUPAC Name12-phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;hydrochloride
SMILESCl.O=c1[nH]c(=O)c2sc3ncc(-c4ccccc4)nc3c2[nH]1
InChIInChI=1S/C14H8N4O2S.ClH/c19-12-11-9(17-14(20)18-12)10-13(21-11)15-6-8(16-10)7-4-2-1-3-5-7;/h1-6H,(H2,17,18,19,20);1H
InChIKeyWWHHPXNRXFCQML-UHFFFAOYSA-N
XLogP2.31
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.77
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 12-phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;hydrochloride with MolForge

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Related Compounds

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3-amino-N-(4-methylphenyl)-6-pyridin-4-ylthieno[2,3-b]pyridine-2-carboxamide
CID 1086314
7-amino-3-methyl-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyrazine-6-carboxamide
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7-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-fluorophenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide;hydrochloride
CID 145955564
7-amino-N-[2-(3-chloro-4-piperazin-1-ylphenyl)ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide
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7-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide
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CID 7087626
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Frequently Asked Questions

What is the IUPAC name of 12-phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;hydrochloride?
The IUPAC name of 12-phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;hydrochloride (CID 142642100) is 12-phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;hydrochloride.
What is the SMILES notation for 12-phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;hydrochloride?
The canonical SMILES for 12-phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;hydrochloride is Cl.O=c1[nH]c(=O)c2sc3ncc(-c4ccccc4)nc3c2[nH]1.
What is the InChIKey of 12-phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;hydrochloride?
The InChIKey is WWHHPXNRXFCQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N4O2S.ClH/c19-12-11-9(17-14(20)18-12)10-13(21-11)15-6-8(16-10)7-4-2-1-3-5-7;/h1-6H,(H2,17,18,19,20);1H.
What are the key properties of 12-phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;hydrochloride?
12-phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;hydrochloride has a molecular weight of 332.77 g/mol, XLogP of 2.31, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;hydrochloride is sourced from PubChem (CID 142642100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).