2-fluoro-4-[[5-(4-fluorophenyl)thiophen-2-yl]sulfanylamino]-5-methoxybenzoic acid

C18H13F2NO3S2 — CID 167476557

IUPAC2-fluoro-4-[[5-(4-fluorophenyl)thiophen-2-yl]sulfanylamino]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(F)cc1NSc1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C18H13F2NO3S2/c1-24-15-8-12(18(22)23)13(20)9-14(15)21-26-17-7-6-16(25-17)10-2-4-11(19)5-3-10/h2-9,21H,1H3,(H,22,23)
InChIKeyUURZUAKDWVESIK-UHFFFAOYSA-N
MW393.44 g/mol
LogP5.52
Rot. Bonds6

About 2-fluoro-4-[[5-(4-fluorophenyl)thiophen-2-yl]sulfanylamino]-5-methoxybenzoic acid

2-fluoro-4-[[5-(4-fluorophenyl)thiophen-2-yl]sulfanylamino]-5-methoxybenzoic acid (PubChem CID 167476557) has the molecular formula C18H13F2NO3S2 and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-fluoro-4-[[5-(4-fluorophenyl)thiophen-2-yl]sulfanylamino]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[[5-(4-fluorophenyl)thiophen-2-yl]sulfanylamino]-5-methoxybenzoic acid
PubChem CID167476557
Molecular FormulaC18H13F2NO3S2
Molecular Weight393.44 g/mol
Exact Mass393.03
IUPAC Name2-fluoro-4-[[5-(4-fluorophenyl)thiophen-2-yl]sulfanylamino]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(F)cc1NSc1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C18H13F2NO3S2/c1-24-15-8-12(18(22)23)13(20)9-14(15)21-26-17-7-6-16(25-17)10-2-4-11(19)5-3-10/h2-9,21H,1H3,(H,22,23)
InChIKeyUURZUAKDWVESIK-UHFFFAOYSA-N
XLogP5.52
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.44
LogP ≤ 55.52
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 2-fluoro-4-[[5-(4-fluorophenyl)thiophen-2-yl]sulfanylamino]-5-methoxybenzoic acid?
The IUPAC name of 2-fluoro-4-[[5-(4-fluorophenyl)thiophen-2-yl]sulfanylamino]-5-methoxybenzoic acid (CID 167476557) is 2-fluoro-4-[[5-(4-fluorophenyl)thiophen-2-yl]sulfanylamino]-5-methoxybenzoic acid.
What is the SMILES notation for 2-fluoro-4-[[5-(4-fluorophenyl)thiophen-2-yl]sulfanylamino]-5-methoxybenzoic acid?
The canonical SMILES for 2-fluoro-4-[[5-(4-fluorophenyl)thiophen-2-yl]sulfanylamino]-5-methoxybenzoic acid is COc1cc(C(=O)O)c(F)cc1NSc1ccc(-c2ccc(F)cc2)s1.
What is the InChIKey of 2-fluoro-4-[[5-(4-fluorophenyl)thiophen-2-yl]sulfanylamino]-5-methoxybenzoic acid?
The InChIKey is UURZUAKDWVESIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2NO3S2/c1-24-15-8-12(18(22)23)13(20)9-14(15)21-26-17-7-6-16(25-17)10-2-4-11(19)5-3-10/h2-9,21H,1H3,(H,22,23).
What are the key properties of 2-fluoro-4-[[5-(4-fluorophenyl)thiophen-2-yl]sulfanylamino]-5-methoxybenzoic acid?
2-fluoro-4-[[5-(4-fluorophenyl)thiophen-2-yl]sulfanylamino]-5-methoxybenzoic acid has a molecular weight of 393.44 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[5-(4-fluorophenyl)thiophen-2-yl]sulfanylamino]-5-methoxybenzoic acid is sourced from PubChem (CID 167476557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).