3-[4-chloro-5-cyano-2-(1-methoxy-2-methylsulfanylbutan-2-yl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid

C23H25ClN2O4S2 — CID 167445026

IUPAC3-[4-chloro-5-cyano-2-(1-methoxy-2-methylsulfanylbutan-2-yl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid
SMILESCCC(COC)(Oc1cc(Cl)c(C#N)cc1NSc1cc(C(=O)O)ccc1C1CC1)SC
InChIInChI=1S/C23H25ClN2O4S2/c1-4-23(31-3,13-29-2)30-20-11-18(24)16(12-25)9-19(20)26-32-21-10-15(22(27)28)7-8-17(21)14-5-6-14/h7-11,14,26H,4-6,13H2,1-3H3,(H,27,28)
InChIKeyXKXVGPRNQBIXGK-UHFFFAOYSA-N
MW493.05 g/mol
LogP6.40
Rot. Bonds11

About 3-[4-chloro-5-cyano-2-(1-methoxy-2-methylsulfanylbutan-2-yl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid

3-[4-chloro-5-cyano-2-(1-methoxy-2-methylsulfanylbutan-2-yl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid (PubChem CID 167445026) has the molecular formula C23H25ClN2O4S2 and a molecular weight of 493.05 g/mol. Its IUPAC name is 3-[4-chloro-5-cyano-2-(1-methoxy-2-methylsulfanylbutan-2-yl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[4-chloro-5-cyano-2-(1-methoxy-2-methylsulfanylbutan-2-yl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid
PubChem CID167445026
Molecular FormulaC23H25ClN2O4S2
Molecular Weight493.05 g/mol
Exact Mass492.09
IUPAC Name3-[4-chloro-5-cyano-2-(1-methoxy-2-methylsulfanylbutan-2-yl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid
SMILESCCC(COC)(Oc1cc(Cl)c(C#N)cc1NSc1cc(C(=O)O)ccc1C1CC1)SC
InChIInChI=1S/C23H25ClN2O4S2/c1-4-23(31-3,13-29-2)30-20-11-18(24)16(12-25)9-19(20)26-32-21-10-15(22(27)28)7-8-17(21)14-5-6-14/h7-11,14,26H,4-6,13H2,1-3H3,(H,27,28)
InChIKeyXKXVGPRNQBIXGK-UHFFFAOYSA-N
XLogP6.40
TPSA91.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.05
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[4-chloro-5-cyano-2-(1-methoxy-2-methylsulfanylbutan-2-yl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid with MolForge

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Related Compounds

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-[4-chloro-5-cyano-2-[(1-methoxycyclobutyl)methoxy]anilino]sulfanyl-4-cyclopropylbenzoic acid
CID 167445056
3-[4-chloro-2-(5-chlorothiophen-2-yl)-5-cyanoanilino]sulfanyl-4-cyclopropylbenzoic acid
CID 155280036
5-(4-chloro-5-cyano-2-cyclopentyloxyanilino)sulfanyl-4-cyclopropyl-2-methylbenzoic acid
CID 167444821
3-[4-chloro-2-(3,3-difluorocyclobutyl)oxy-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid
CID 167444931
3-[[4-chloro-5-cyano-2-(2-methylcyclobutyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 167444856
3-[[4-chloro-5-cyano-2-[(1R,2R)-2-methylcyclopentyl]oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 167445036
3-[5-cyano-2-(3-fluorophenyl)anilino]sulfanyl-4-cyclopropylbenzoic acid
CID 155279894
3-[[4-chloro-5-cyano-2-(3-hydroxycyclopentyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 167444887
3-[[4-chloro-5-cyano-2-(2,2-dimethylcyclopentyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 167445077

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-5-cyano-2-(1-methoxy-2-methylsulfanylbutan-2-yl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[4-chloro-5-cyano-2-(1-methoxy-2-methylsulfanylbutan-2-yl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid (CID 167445026) is 3-[4-chloro-5-cyano-2-(1-methoxy-2-methylsulfanylbutan-2-yl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[4-chloro-5-cyano-2-(1-methoxy-2-methylsulfanylbutan-2-yl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[4-chloro-5-cyano-2-(1-methoxy-2-methylsulfanylbutan-2-yl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid is CCC(COC)(Oc1cc(Cl)c(C#N)cc1NSc1cc(C(=O)O)ccc1C1CC1)SC.
What is the InChIKey of 3-[4-chloro-5-cyano-2-(1-methoxy-2-methylsulfanylbutan-2-yl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid?
The InChIKey is XKXVGPRNQBIXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O4S2/c1-4-23(31-3,13-29-2)30-20-11-18(24)16(12-25)9-19(20)26-32-21-10-15(22(27)28)7-8-17(21)14-5-6-14/h7-11,14,26H,4-6,13H2,1-3H3,(H,27,28).
What are the key properties of 3-[4-chloro-5-cyano-2-(1-methoxy-2-methylsulfanylbutan-2-yl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid?
3-[4-chloro-5-cyano-2-(1-methoxy-2-methylsulfanylbutan-2-yl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid has a molecular weight of 493.05 g/mol, XLogP of 6.40, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-5-cyano-2-(1-methoxy-2-methylsulfanylbutan-2-yl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid is sourced from PubChem (CID 167445026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).