3-(5-cyano-2-pyridin-2-ylanilino)sulfanyl-4-cyclobutylbenzoic acid

C23H19N3O2S — CID 155280022

IUPAC3-(5-cyano-2-pyridin-2-ylanilino)sulfanyl-4-cyclobutylbenzoic acid
SMILESN#Cc1ccc(-c2ccccn2)c(NSc2cc(C(=O)O)ccc2C2CCC2)c1
InChIInChI=1S/C23H19N3O2S/c24-14-15-7-9-19(20-6-1-2-11-25-20)21(12-15)26-29-22-13-17(23(27)28)8-10-18(22)16-4-3-5-16/h1-2,6-13,16,26H,3-5H2,(H,27,28)
InChIKeyVECMTQILOPFFRM-UHFFFAOYSA-N
MW401.49 g/mol
LogP5.71
Rot. Bonds6

About 3-(5-cyano-2-pyridin-2-ylanilino)sulfanyl-4-cyclobutylbenzoic acid

3-(5-cyano-2-pyridin-2-ylanilino)sulfanyl-4-cyclobutylbenzoic acid (PubChem CID 155280022) has the molecular formula C23H19N3O2S and a molecular weight of 401.49 g/mol. Its IUPAC name is 3-(5-cyano-2-pyridin-2-ylanilino)sulfanyl-4-cyclobutylbenzoic acid.

Molecular Properties

Compound Name3-(5-cyano-2-pyridin-2-ylanilino)sulfanyl-4-cyclobutylbenzoic acid
PubChem CID155280022
Molecular FormulaC23H19N3O2S
Molecular Weight401.49 g/mol
Exact Mass401.12
IUPAC Name3-(5-cyano-2-pyridin-2-ylanilino)sulfanyl-4-cyclobutylbenzoic acid
SMILESN#Cc1ccc(-c2ccccn2)c(NSc2cc(C(=O)O)ccc2C2CCC2)c1
InChIInChI=1S/C23H19N3O2S/c24-14-15-7-9-19(20-6-1-2-11-25-20)21(12-15)26-29-22-13-17(23(27)28)8-10-18(22)16-4-3-5-16/h1-2,6-13,16,26H,3-5H2,(H,27,28)
InChIKeyVECMTQILOPFFRM-UHFFFAOYSA-N
XLogP5.71
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.49
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[5-cyano-2-(1,3-thiazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid
CID 155279901
3-[5-cyano-2-(3-fluorophenyl)anilino]sulfanyl-4-cyclopropylbenzoic acid
CID 155279894
3-[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyridin-2-ylanilino]sulfanyl-4-cyclopropylbenzoic acid
CID 155279912
5-cyano-2-cyclobutylbenzoic acid
CID 118469335
3-[4-chloro-5-cyano-2-(cyclopentylmethoxy)anilino]sulfanyl-4-cyclopropylbenzoic acid
CID 167444828
3-[4-chloro-2-(5-chlorothiophen-2-yl)-5-cyanoanilino]sulfanyl-4-cyclopropylbenzoic acid
CID 155280036
3-[4-chloro-5-cyano-2-(1-cyclobutylethoxy)anilino]sulfanyl-4-cyclopropylbenzoic acid
CID 167444990
3-[5-cyano-2-(5-fluorothiophen-2-yl)anilino]sulfanyl-4-ethylbenzoic acid
CID 155279904
3-(4-chloro-5-cyano-2-methylperoxyanilino)sulfanyl-4-cyclopropylbenzoic acid
CID 167445070
3-[4-chloro-5-cyano-2-[(1-methoxycyclobutyl)methoxy]anilino]sulfanyl-4-cyclopropylbenzoic acid
CID 167445056
3-chloro-4-pyridin-2-ylbenzoic acid
CID 68948514
3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 155271348

Frequently Asked Questions

What is the IUPAC name of 3-(5-cyano-2-pyridin-2-ylanilino)sulfanyl-4-cyclobutylbenzoic acid?
The IUPAC name of 3-(5-cyano-2-pyridin-2-ylanilino)sulfanyl-4-cyclobutylbenzoic acid (CID 155280022) is 3-(5-cyano-2-pyridin-2-ylanilino)sulfanyl-4-cyclobutylbenzoic acid.
What is the SMILES notation for 3-(5-cyano-2-pyridin-2-ylanilino)sulfanyl-4-cyclobutylbenzoic acid?
The canonical SMILES for 3-(5-cyano-2-pyridin-2-ylanilino)sulfanyl-4-cyclobutylbenzoic acid is N#Cc1ccc(-c2ccccn2)c(NSc2cc(C(=O)O)ccc2C2CCC2)c1.
What is the InChIKey of 3-(5-cyano-2-pyridin-2-ylanilino)sulfanyl-4-cyclobutylbenzoic acid?
The InChIKey is VECMTQILOPFFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2S/c24-14-15-7-9-19(20-6-1-2-11-25-20)21(12-15)26-29-22-13-17(23(27)28)8-10-18(22)16-4-3-5-16/h1-2,6-13,16,26H,3-5H2,(H,27,28).
What are the key properties of 3-(5-cyano-2-pyridin-2-ylanilino)sulfanyl-4-cyclobutylbenzoic acid?
3-(5-cyano-2-pyridin-2-ylanilino)sulfanyl-4-cyclobutylbenzoic acid has a molecular weight of 401.49 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyano-2-pyridin-2-ylanilino)sulfanyl-4-cyclobutylbenzoic acid is sourced from PubChem (CID 155280022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).