CID 140913316

C31H28FN4O4S2+ — CID 140913316

IUPAC—
SMILESN[SH+](=O)c1ccc(Cc2c(-c3cccc(OCc4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)c(F)c1
InChIInChI=1S/C31H27FN4O4S2/c32-26-16-24(42(33)39)12-11-21(26)15-25-28(13-19-9-10-19)36(31-34-27(18-41-31)30(37)38)35-29(25)22-7-4-8-23(14-22)40-17-20-5-2-1-3-6-20/h1-8,11-12,14,16,18-19H,9-10,13,15,17H2,(H2,33,39)(H,37,38)/p+1
InChIKeyUAHZABTWSYSVSZ-UHFFFAOYSA-O
MW603.72 g/mol
LogP5.88
Rot. Bonds11

About CID 140913316

CID 140913316 (PubChem CID 140913316) has the molecular formula C31H28FN4O4S2+ and a molecular weight of 603.72 g/mol.

Molecular Properties

Compound NameCID 140913316
PubChem CID140913316
Molecular FormulaC31H28FN4O4S2+
Molecular Weight603.72 g/mol
Exact Mass603.15
IUPAC Name—
SMILESN[SH+](=O)c1ccc(Cc2c(-c3cccc(OCc4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)c(F)c1
InChIInChI=1S/C31H27FN4O4S2/c32-26-16-24(42(33)39)12-11-21(26)15-25-28(13-19-9-10-19)36(31-34-27(18-41-31)30(37)38)35-29(25)22-7-4-8-23(14-22)40-17-20-5-2-1-3-6-20/h1-8,11-12,14,16,18-19H,9-10,13,15,17H2,(H2,33,39)(H,37,38)/p+1
InChIKeyUAHZABTWSYSVSZ-UHFFFAOYSA-O
XLogP5.88
TPSA120.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.72
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

CID 162309654
CID 162309654
2-[3-(3-cyclopentyloxyphenyl)-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 121461669
CID 140913159
CID 140913159
2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 121461842
2-[3-(cyclopropylmethyl)-5-(3-phenylmethoxyphenyl)-4-[(4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 156568306
CID 140913229
CID 140913229
2-[4-[(4-aminosulfanyl-3-fluorophenyl)methyl]-3-[3-(1H-benzimidazol-2-yl)phenyl]-5-(cyclopropylmethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 145434344
2-(5-(cyclopropylmethyl)-3-(3-((3,5-dimethylthiophen-2-yl) ethynyl)phenyl)-4-(3-fluoro-4-sulfamoylbenzyl)-1H-pyrazol-1-yl) thiazole-4-carboxylic acid
CID 153429453
CID 162304859
CID 162304859
ethyl 2-[3-(3-cyclopentyloxyphenyl)-5-(cyclopropylmethyl)-4-[(3-fluoro-4-methylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate
CID 145116472
2-(5-(cyclopropylmethyl)-4-(3-fluoro-4-sulfamoylbenzyl)-3-(3-((5-isopropylthiophen-2-yl)ethynyl)phenyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid
CID 153135402
2-[4-[(4-aminosulfanyl-3-fluorophenyl)methyl]-5-(cyclopropylmethyl)-3-[3-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 145434298

Frequently Asked Questions

What is the IUPAC name of CID 140913316?
The IUPAC name of CID 140913316 (CID 140913316) is not available.
What is the SMILES notation for CID 140913316?
The canonical SMILES for CID 140913316 is N[SH+](=O)c1ccc(Cc2c(-c3cccc(OCc4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)c(F)c1.
What is the InChIKey of CID 140913316?
The InChIKey is UAHZABTWSYSVSZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H27FN4O4S2/c32-26-16-24(42(33)39)12-11-21(26)15-25-28(13-19-9-10-19)36(31-34-27(18-41-31)30(37)38)35-29(25)22-7-4-8-23(14-22)40-17-20-5-2-1-3-6-20/h1-8,11-12,14,16,18-19H,9-10,13,15,17H2,(H2,33,39)(H,37,38)/p+1.
What are the key properties of CID 140913316?
CID 140913316 has a molecular weight of 603.72 g/mol, XLogP of 5.88, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140913316 is sourced from PubChem (CID 140913316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).