3-[2-(5-chlorothiophen-2-yl)-5-(trifluoromethyl)anilino]sulfanyl-4-cyclopropylbenzoic acid

C21H15ClF3NO2S2 — CID 155279900

IUPAC3-[2-(5-chlorothiophen-2-yl)-5-(trifluoromethyl)anilino]sulfanyl-4-cyclopropylbenzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(SNc2cc(C(F)(F)F)ccc2-c2ccc(Cl)s2)c1
InChIInChI=1S/C21H15ClF3NO2S2/c22-19-8-7-17(29-19)15-6-4-13(21(23,24)25)10-16(15)26-30-18-9-12(20(27)28)3-5-14(18)11-1-2-11/h3-11,26H,1-2H2,(H,27,28)
InChIKeyMOLIPKHWRPUMOH-UHFFFAOYSA-N
MW469.94 g/mol
LogP7.78
Rot. Bonds6

About 3-[2-(5-chlorothiophen-2-yl)-5-(trifluoromethyl)anilino]sulfanyl-4-cyclopropylbenzoic acid

3-[2-(5-chlorothiophen-2-yl)-5-(trifluoromethyl)anilino]sulfanyl-4-cyclopropylbenzoic acid (PubChem CID 155279900) has the molecular formula C21H15ClF3NO2S2 and a molecular weight of 469.94 g/mol. Its IUPAC name is 3-[2-(5-chlorothiophen-2-yl)-5-(trifluoromethyl)anilino]sulfanyl-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[2-(5-chlorothiophen-2-yl)-5-(trifluoromethyl)anilino]sulfanyl-4-cyclopropylbenzoic acid
PubChem CID155279900
Molecular FormulaC21H15ClF3NO2S2
Molecular Weight469.94 g/mol
Exact Mass469.02
IUPAC Name3-[2-(5-chlorothiophen-2-yl)-5-(trifluoromethyl)anilino]sulfanyl-4-cyclopropylbenzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(SNc2cc(C(F)(F)F)ccc2-c2ccc(Cl)s2)c1
InChIInChI=1S/C21H15ClF3NO2S2/c22-19-8-7-17(29-19)15-6-4-13(21(23,24)25)10-16(15)26-30-18-9-12(20(27)28)3-5-14(18)11-1-2-11/h3-11,26H,1-2H2,(H,27,28)
InChIKeyMOLIPKHWRPUMOH-UHFFFAOYSA-N
XLogP7.78
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.94
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-chlorothiophen-2-yl)-5-(trifluoromethyl)anilino]sulfanyl-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[2-(5-chlorothiophen-2-yl)-5-(trifluoromethyl)anilino]sulfanyl-4-cyclopropylbenzoic acid (CID 155279900) is 3-[2-(5-chlorothiophen-2-yl)-5-(trifluoromethyl)anilino]sulfanyl-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[2-(5-chlorothiophen-2-yl)-5-(trifluoromethyl)anilino]sulfanyl-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[2-(5-chlorothiophen-2-yl)-5-(trifluoromethyl)anilino]sulfanyl-4-cyclopropylbenzoic acid is O=C(O)c1ccc(C2CC2)c(SNc2cc(C(F)(F)F)ccc2-c2ccc(Cl)s2)c1.
What is the InChIKey of 3-[2-(5-chlorothiophen-2-yl)-5-(trifluoromethyl)anilino]sulfanyl-4-cyclopropylbenzoic acid?
The InChIKey is MOLIPKHWRPUMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3NO2S2/c22-19-8-7-17(29-19)15-6-4-13(21(23,24)25)10-16(15)26-30-18-9-12(20(27)28)3-5-14(18)11-1-2-11/h3-11,26H,1-2H2,(H,27,28).
What are the key properties of 3-[2-(5-chlorothiophen-2-yl)-5-(trifluoromethyl)anilino]sulfanyl-4-cyclopropylbenzoic acid?
3-[2-(5-chlorothiophen-2-yl)-5-(trifluoromethyl)anilino]sulfanyl-4-cyclopropylbenzoic acid has a molecular weight of 469.94 g/mol, XLogP of 7.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-chlorothiophen-2-yl)-5-(trifluoromethyl)anilino]sulfanyl-4-cyclopropylbenzoic acid is sourced from PubChem (CID 155279900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).