CID 162317102

C32H31FN4O4S2 — CID 162317102

IUPAC—
SMILESCCOC(=O)c1csc(-n2nc(-c3cccc(-c4ccccc4)c3)c(Cc3ccc([SH+](=O)[O-])c(F)c3)c2CC2CC2)n1.N
InChIInChI=1S/C32H28FN3O4S2.H3N/c1-2-40-31(37)27-19-41-32(34-27)36-28(17-20-11-12-20)25(15-21-13-14-29(42(38)39)26(33)16-21)30(35-36)24-10-6-9-23(18-24)22-7-4-3-5-8-22;/h3-10,13-14,16,18-20,42H,2,11-12,15,17H2,1H3;1H3
InChIKeyQCSGTPSZBCWYHF-UHFFFAOYSA-N
MW618.76 g/mol
LogP6.87
Rot. Bonds10

About CID 162317102

CID 162317102 (PubChem CID 162317102) has the molecular formula C32H31FN4O4S2 and a molecular weight of 618.76 g/mol.

Molecular Properties

Compound NameCID 162317102
PubChem CID162317102
Molecular FormulaC32H31FN4O4S2
Molecular Weight618.76 g/mol
Exact Mass618.18
IUPAC Name—
SMILESCCOC(=O)c1csc(-n2nc(-c3cccc(-c4ccccc4)c3)c(Cc3ccc([SH+](=O)[O-])c(F)c3)c2CC2CC2)n1.N
InChIInChI=1S/C32H28FN3O4S2.H3N/c1-2-40-31(37)27-19-41-32(34-27)36-28(17-20-11-12-20)25(15-21-13-14-29(42(38)39)26(33)16-21)30(35-36)24-10-6-9-23(18-24)22-7-4-3-5-8-22;/h3-10,13-14,16,18-20,42H,2,11-12,15,17H2,1H3;1H3
InChIKeyQCSGTPSZBCWYHF-UHFFFAOYSA-N
XLogP6.87
TPSA132.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.76
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

4-[[5-(cyclopropylmethyl)-1-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-[3-(4-methylphenyl)phenyl]pyrazol-4-yl]methyl]-2-fluorobenzenesulfinic acid
CID 139319059
CID 162309654
CID 162309654
ethyl 2-[3-(3-cyclopentyloxyphenyl)-5-(cyclopropylmethyl)-4-[(3-fluoro-4-methylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate
CID 145116472
CID 162325690
CID 162325690
ethyl 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(3-fluorophenyl)phenyl]-4-[(3-fluoro-4-methylsulfonylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate
CID 156568250
CID 140913306
CID 140913306
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 140913229
CID 140913229
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
CID 145116580
CID 145116580
ethyl 2-[5-(cyclopropylmethyl)-4-[(3-methyl-4-methylsulfinylphenyl)methyl]-3-(3-prop-1-ynylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylate
CID 156568326
CID 162332612
CID 162332612

Frequently Asked Questions

What is the IUPAC name of CID 162317102?
The IUPAC name of CID 162317102 (CID 162317102) is not available.
What is the SMILES notation for CID 162317102?
The canonical SMILES for CID 162317102 is CCOC(=O)c1csc(-n2nc(-c3cccc(-c4ccccc4)c3)c(Cc3ccc([SH+](=O)[O-])c(F)c3)c2CC2CC2)n1.N.
What is the InChIKey of CID 162317102?
The InChIKey is QCSGTPSZBCWYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN3O4S2.H3N/c1-2-40-31(37)27-19-41-32(34-27)36-28(17-20-11-12-20)25(15-21-13-14-29(42(38)39)26(33)16-21)30(35-36)24-10-6-9-23(18-24)22-7-4-3-5-8-22;/h3-10,13-14,16,18-20,42H,2,11-12,15,17H2,1H3;1H3.
What are the key properties of CID 162317102?
CID 162317102 has a molecular weight of 618.76 g/mol, XLogP of 6.87, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162317102 is sourced from PubChem (CID 162317102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).