3-methoxy-4-[[5-[2-(trifluoromethyl)phenyl]thiophen-2-yl]sulfanylamino]benzoic acid

C19H14F3NO3S2 — CID 167476230

IUPAC3-methoxy-4-[[5-[2-(trifluoromethyl)phenyl]thiophen-2-yl]sulfanylamino]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1NSc1ccc(-c2ccccc2C(F)(F)F)s1
InChIInChI=1S/C19H14F3NO3S2/c1-26-15-10-11(18(24)25)6-7-14(15)23-28-17-9-8-16(27-17)12-4-2-3-5-13(12)19(20,21)22/h2-10,23H,1H3,(H,24,25)
InChIKeyJXTDAWYZHIQNTR-UHFFFAOYSA-N
MW425.45 g/mol
LogP6.26
Rot. Bonds6

About 3-methoxy-4-[[5-[2-(trifluoromethyl)phenyl]thiophen-2-yl]sulfanylamino]benzoic acid

3-methoxy-4-[[5-[2-(trifluoromethyl)phenyl]thiophen-2-yl]sulfanylamino]benzoic acid (PubChem CID 167476230) has the molecular formula C19H14F3NO3S2 and a molecular weight of 425.45 g/mol. Its IUPAC name is 3-methoxy-4-[[5-[2-(trifluoromethyl)phenyl]thiophen-2-yl]sulfanylamino]benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-[[5-[2-(trifluoromethyl)phenyl]thiophen-2-yl]sulfanylamino]benzoic acid
PubChem CID167476230
Molecular FormulaC19H14F3NO3S2
Molecular Weight425.45 g/mol
Exact Mass425.04
IUPAC Name3-methoxy-4-[[5-[2-(trifluoromethyl)phenyl]thiophen-2-yl]sulfanylamino]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1NSc1ccc(-c2ccccc2C(F)(F)F)s1
InChIInChI=1S/C19H14F3NO3S2/c1-26-15-10-11(18(24)25)6-7-14(15)23-28-17-9-8-16(27-17)12-4-2-3-5-13(12)19(20,21)22/h2-10,23H,1H3,(H,24,25)
InChIKeyJXTDAWYZHIQNTR-UHFFFAOYSA-N
XLogP6.26
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.45
LogP ≤ 56.26
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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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[5-[2-(trifluoromethyl)phenyl]thiophen-2-yl]sulfanylamino]benzoic acid?
The IUPAC name of 3-methoxy-4-[[5-[2-(trifluoromethyl)phenyl]thiophen-2-yl]sulfanylamino]benzoic acid (CID 167476230) is 3-methoxy-4-[[5-[2-(trifluoromethyl)phenyl]thiophen-2-yl]sulfanylamino]benzoic acid.
What is the SMILES notation for 3-methoxy-4-[[5-[2-(trifluoromethyl)phenyl]thiophen-2-yl]sulfanylamino]benzoic acid?
The canonical SMILES for 3-methoxy-4-[[5-[2-(trifluoromethyl)phenyl]thiophen-2-yl]sulfanylamino]benzoic acid is COc1cc(C(=O)O)ccc1NSc1ccc(-c2ccccc2C(F)(F)F)s1.
What is the InChIKey of 3-methoxy-4-[[5-[2-(trifluoromethyl)phenyl]thiophen-2-yl]sulfanylamino]benzoic acid?
The InChIKey is JXTDAWYZHIQNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO3S2/c1-26-15-10-11(18(24)25)6-7-14(15)23-28-17-9-8-16(27-17)12-4-2-3-5-13(12)19(20,21)22/h2-10,23H,1H3,(H,24,25).
What are the key properties of 3-methoxy-4-[[5-[2-(trifluoromethyl)phenyl]thiophen-2-yl]sulfanylamino]benzoic acid?
3-methoxy-4-[[5-[2-(trifluoromethyl)phenyl]thiophen-2-yl]sulfanylamino]benzoic acid has a molecular weight of 425.45 g/mol, XLogP of 6.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[5-[2-(trifluoromethyl)phenyl]thiophen-2-yl]sulfanylamino]benzoic acid is sourced from PubChem (CID 167476230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).