CID 140913306

C31H26FN3O4S2 — CID 140913306

IUPAC—
SMILESCCOC(=O)c1csc(-n2nc(-c3cccc(-c4ccccc4)c3)c(Cc3ccc([SH+](=O)[O-])cc3F)c2C2CC2)n1
InChIInChI=1S/C31H26FN3O4S2/c1-2-39-30(36)27-18-40-31(33-27)35-29(20-11-12-20)25(16-22-13-14-24(41(37)38)17-26(22)32)28(34-35)23-10-6-9-21(15-23)19-7-4-3-5-8-19/h3-10,13-15,17-18,20,41H,2,11-12,16H2,1H3
InChIKeyJINXTYNMYVNNPB-UHFFFAOYSA-N
MW587.70 g/mol
LogP6.63
Rot. Bonds9

About CID 140913306

CID 140913306 (PubChem CID 140913306) has the molecular formula C31H26FN3O4S2 and a molecular weight of 587.70 g/mol.

Molecular Properties

Compound NameCID 140913306
PubChem CID140913306
Molecular FormulaC31H26FN3O4S2
Molecular Weight587.70 g/mol
Exact Mass587.13
IUPAC Name—
SMILESCCOC(=O)c1csc(-n2nc(-c3cccc(-c4ccccc4)c3)c(Cc3ccc([SH+](=O)[O-])cc3F)c2C2CC2)n1
InChIInChI=1S/C31H26FN3O4S2/c1-2-39-30(36)27-18-40-31(33-27)35-29(20-11-12-20)25(16-22-13-14-24(41(37)38)17-26(22)32)28(34-35)23-10-6-9-21(15-23)19-7-4-3-5-8-19/h3-10,13-15,17-18,20,41H,2,11-12,16H2,1H3
InChIKeyJINXTYNMYVNNPB-UHFFFAOYSA-N
XLogP6.63
TPSA97.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.70
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-cyclopropyl-1-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-(3-phenylphenyl)pyrazol-4-yl]methyl]-3-fluorobenzenesulfinate
CID 139318955
CID 162309654
CID 162309654
CID 162332612
CID 162332612
2-[5-cyclopropyl-4-[(2-fluoro-4-sulfamoylphenyl)methyl]-3-[3-(4-methylphenyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 163407850
CID 140913159
CID 140913159
CID 162317102
CID 162317102
CID 162325690
CID 162325690
CID 140913261
CID 140913261
2-[5-cyclopropyl-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]-3-[3-(4-methylphenyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 121461831
ethyl 2-[5-amino-3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate
CID 121461740
CID 140913316
CID 140913316
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

Frequently Asked Questions

What is the IUPAC name of CID 140913306?
The IUPAC name of CID 140913306 (CID 140913306) is not available.
What is the SMILES notation for CID 140913306?
The canonical SMILES for CID 140913306 is CCOC(=O)c1csc(-n2nc(-c3cccc(-c4ccccc4)c3)c(Cc3ccc([SH+](=O)[O-])cc3F)c2C2CC2)n1.
What is the InChIKey of CID 140913306?
The InChIKey is JINXTYNMYVNNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN3O4S2/c1-2-39-30(36)27-18-40-31(33-27)35-29(20-11-12-20)25(16-22-13-14-24(41(37)38)17-26(22)32)28(34-35)23-10-6-9-21(15-23)19-7-4-3-5-8-19/h3-10,13-15,17-18,20,41H,2,11-12,16H2,1H3.
What are the key properties of CID 140913306?
CID 140913306 has a molecular weight of 587.70 g/mol, XLogP of 6.63, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140913306 is sourced from PubChem (CID 140913306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).