4-[[5-(4-fluorophenyl)thiophen-2-yl]sulfanylamino]-3-methoxybenzoic acid

C18H14FNO3S2 — CID 167475525

IUPAC4-[[5-(4-fluorophenyl)thiophen-2-yl]sulfanylamino]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1NSc1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C18H14FNO3S2/c1-23-15-10-12(18(21)22)4-7-14(15)20-25-17-9-8-16(24-17)11-2-5-13(19)6-3-11/h2-10,20H,1H3,(H,21,22)
InChIKeyCBDFRBPTWJSFOC-UHFFFAOYSA-N
MW375.45 g/mol
LogP5.38
Rot. Bonds6

About 4-[[5-(4-fluorophenyl)thiophen-2-yl]sulfanylamino]-3-methoxybenzoic acid

4-[[5-(4-fluorophenyl)thiophen-2-yl]sulfanylamino]-3-methoxybenzoic acid (PubChem CID 167475525) has the molecular formula C18H14FNO3S2 and a molecular weight of 375.45 g/mol. Its IUPAC name is 4-[[5-(4-fluorophenyl)thiophen-2-yl]sulfanylamino]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[5-(4-fluorophenyl)thiophen-2-yl]sulfanylamino]-3-methoxybenzoic acid
PubChem CID167475525
Molecular FormulaC18H14FNO3S2
Molecular Weight375.45 g/mol
Exact Mass375.04
IUPAC Name4-[[5-(4-fluorophenyl)thiophen-2-yl]sulfanylamino]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1NSc1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C18H14FNO3S2/c1-23-15-10-12(18(21)22)4-7-14(15)20-25-17-9-8-16(24-17)11-2-5-13(19)6-3-11/h2-10,20H,1H3,(H,21,22)
InChIKeyCBDFRBPTWJSFOC-UHFFFAOYSA-N
XLogP5.38
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.45
LogP ≤ 55.38
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 4-[[5-(4-fluorophenyl)thiophen-2-yl]sulfanylamino]-3-methoxybenzoic acid?
The IUPAC name of 4-[[5-(4-fluorophenyl)thiophen-2-yl]sulfanylamino]-3-methoxybenzoic acid (CID 167475525) is 4-[[5-(4-fluorophenyl)thiophen-2-yl]sulfanylamino]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[5-(4-fluorophenyl)thiophen-2-yl]sulfanylamino]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[5-(4-fluorophenyl)thiophen-2-yl]sulfanylamino]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1NSc1ccc(-c2ccc(F)cc2)s1.
What is the InChIKey of 4-[[5-(4-fluorophenyl)thiophen-2-yl]sulfanylamino]-3-methoxybenzoic acid?
The InChIKey is CBDFRBPTWJSFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FNO3S2/c1-23-15-10-12(18(21)22)4-7-14(15)20-25-17-9-8-16(24-17)11-2-5-13(19)6-3-11/h2-10,20H,1H3,(H,21,22).
What are the key properties of 4-[[5-(4-fluorophenyl)thiophen-2-yl]sulfanylamino]-3-methoxybenzoic acid?
4-[[5-(4-fluorophenyl)thiophen-2-yl]sulfanylamino]-3-methoxybenzoic acid has a molecular weight of 375.45 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-fluorophenyl)thiophen-2-yl]sulfanylamino]-3-methoxybenzoic acid is sourced from PubChem (CID 167475525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).