3-[4-chloro-2-(5-chlorothiophen-2-yl)-5-cyanoanilino]sulfanyl-4-cyclopropylbenzoic acid

C21H14Cl2N2O2S2 — CID 155280036

IUPAC3-[4-chloro-2-(5-chlorothiophen-2-yl)-5-cyanoanilino]sulfanyl-4-cyclopropylbenzoic acid
SMILESN#Cc1cc(NSc2cc(C(=O)O)ccc2C2CC2)c(-c2ccc(Cl)s2)cc1Cl
InChIInChI=1S/C21H14Cl2N2O2S2/c22-16-9-15(18-5-6-20(23)28-18)17(7-13(16)10-24)25-29-19-8-12(21(26)27)3-4-14(19)11-1-2-11/h3-9,11,25H,1-2H2,(H,26,27)
InChIKeyGZAZWCZLBBBTLG-UHFFFAOYSA-N
MW461.40 g/mol
LogP7.29
Rot. Bonds6

About 3-[4-chloro-2-(5-chlorothiophen-2-yl)-5-cyanoanilino]sulfanyl-4-cyclopropylbenzoic acid

3-[4-chloro-2-(5-chlorothiophen-2-yl)-5-cyanoanilino]sulfanyl-4-cyclopropylbenzoic acid (PubChem CID 155280036) has the molecular formula C21H14Cl2N2O2S2 and a molecular weight of 461.40 g/mol. Its IUPAC name is 3-[4-chloro-2-(5-chlorothiophen-2-yl)-5-cyanoanilino]sulfanyl-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[4-chloro-2-(5-chlorothiophen-2-yl)-5-cyanoanilino]sulfanyl-4-cyclopropylbenzoic acid
PubChem CID155280036
Molecular FormulaC21H14Cl2N2O2S2
Molecular Weight461.40 g/mol
Exact Mass459.99
IUPAC Name3-[4-chloro-2-(5-chlorothiophen-2-yl)-5-cyanoanilino]sulfanyl-4-cyclopropylbenzoic acid
SMILESN#Cc1cc(NSc2cc(C(=O)O)ccc2C2CC2)c(-c2ccc(Cl)s2)cc1Cl
InChIInChI=1S/C21H14Cl2N2O2S2/c22-16-9-15(18-5-6-20(23)28-18)17(7-13(16)10-24)25-29-19-8-12(21(26)27)3-4-14(19)11-1-2-11/h3-9,11,25H,1-2H2,(H,26,27)
InChIKeyGZAZWCZLBBBTLG-UHFFFAOYSA-N
XLogP7.29
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.40
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-chloro-2-(5-chlorothiophen-2-yl)-5-cyanoanilino]sulfanyl-4-cyclopropylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[4-chloro-2-(5-chlorothiophen-2-yl)-5-cyanophenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 155271651
3-(4-chloro-5-cyano-2-methylperoxyanilino)sulfanyl-4-cyclopropylbenzoic acid
CID 167445070
3-[4-chloro-5-cyano-2-(cyclopentylmethoxy)anilino]sulfanyl-4-cyclopropylbenzoic acid
CID 167444828
3-[4-chloro-5-cyano-2-(1-cyclobutylethoxy)anilino]sulfanyl-4-cyclopropylbenzoic acid
CID 167444990
3-[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid
CID 155279907
3-[4-chloro-5-cyano-2-[(1-methoxycyclobutyl)methoxy]anilino]sulfanyl-4-cyclopropylbenzoic acid
CID 167445056
3-[4-chloro-5-cyano-2-(1-methoxy-2-methylsulfanylbutan-2-yl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid
CID 167445026
3-[5-cyano-2-(3-fluorophenyl)anilino]sulfanyl-4-cyclopropylbenzoic acid
CID 155279894
3-[5-cyano-2-(1,3-thiazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid
CID 155279901
5-(4-chloro-5-cyano-2-cyclopentyloxyanilino)sulfanyl-4-cyclopropyl-2-methylbenzoic acid
CID 167444821
3-[[4-chloro-5-cyano-2-(1,3-thiazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 155272084
3-(5-cyano-2-pyridin-2-ylanilino)sulfanyl-4-cyclobutylbenzoic acid
CID 155280022

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-(5-chlorothiophen-2-yl)-5-cyanoanilino]sulfanyl-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[4-chloro-2-(5-chlorothiophen-2-yl)-5-cyanoanilino]sulfanyl-4-cyclopropylbenzoic acid (CID 155280036) is 3-[4-chloro-2-(5-chlorothiophen-2-yl)-5-cyanoanilino]sulfanyl-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[4-chloro-2-(5-chlorothiophen-2-yl)-5-cyanoanilino]sulfanyl-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[4-chloro-2-(5-chlorothiophen-2-yl)-5-cyanoanilino]sulfanyl-4-cyclopropylbenzoic acid is N#Cc1cc(NSc2cc(C(=O)O)ccc2C2CC2)c(-c2ccc(Cl)s2)cc1Cl.
What is the InChIKey of 3-[4-chloro-2-(5-chlorothiophen-2-yl)-5-cyanoanilino]sulfanyl-4-cyclopropylbenzoic acid?
The InChIKey is GZAZWCZLBBBTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N2O2S2/c22-16-9-15(18-5-6-20(23)28-18)17(7-13(16)10-24)25-29-19-8-12(21(26)27)3-4-14(19)11-1-2-11/h3-9,11,25H,1-2H2,(H,26,27).
What are the key properties of 3-[4-chloro-2-(5-chlorothiophen-2-yl)-5-cyanoanilino]sulfanyl-4-cyclopropylbenzoic acid?
3-[4-chloro-2-(5-chlorothiophen-2-yl)-5-cyanoanilino]sulfanyl-4-cyclopropylbenzoic acid has a molecular weight of 461.40 g/mol, XLogP of 7.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-(5-chlorothiophen-2-yl)-5-cyanoanilino]sulfanyl-4-cyclopropylbenzoic acid is sourced from PubChem (CID 155280036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).