2-(4-chloro-3-fluorophenyl)-4-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid

C19H9ClF2N2O4S — CID 58191438

IUPAC2-(4-chloro-3-fluorophenyl)-4-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid
SMILESO=C(Nc1csc(-c2ccc(Cl)c(F)c2)c1C(=O)O)c1nc2c(F)cccc2o1
InChIInChI=1S/C19H9ClF2N2O4S/c20-9-5-4-8(6-11(9)22)16-14(19(26)27)12(7-29-16)23-17(25)18-24-15-10(21)2-1-3-13(15)28-18/h1-7H,(H,23,25)(H,26,27)
InChIKeyIXQPOODJMHPCBT-UHFFFAOYSA-N
MW434.81 g/mol
LogP5.44
Rot. Bonds4

About 2-(4-chloro-3-fluorophenyl)-4-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid

2-(4-chloro-3-fluorophenyl)-4-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 58191438) has the molecular formula C19H9ClF2N2O4S and a molecular weight of 434.81 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-4-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenyl)-4-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid
PubChem CID58191438
Molecular FormulaC19H9ClF2N2O4S
Molecular Weight434.81 g/mol
Exact Mass433.99
IUPAC Name2-(4-chloro-3-fluorophenyl)-4-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid
SMILESO=C(Nc1csc(-c2ccc(Cl)c(F)c2)c1C(=O)O)c1nc2c(F)cccc2o1
InChIInChI=1S/C19H9ClF2N2O4S/c20-9-5-4-8(6-11(9)22)16-14(19(26)27)12(7-29-16)23-17(25)18-24-15-10(21)2-1-3-13(15)28-18/h1-7H,(H,23,25)(H,26,27)
InChIKeyIXQPOODJMHPCBT-UHFFFAOYSA-N
XLogP5.44
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.81
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenyl)-4-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 2-(4-chloro-3-fluorophenyl)-4-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid (CID 58191438) is 2-(4-chloro-3-fluorophenyl)-4-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-4-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-4-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid is O=C(Nc1csc(-c2ccc(Cl)c(F)c2)c1C(=O)O)c1nc2c(F)cccc2o1.
What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-4-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid?
The InChIKey is IXQPOODJMHPCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9ClF2N2O4S/c20-9-5-4-8(6-11(9)22)16-14(19(26)27)12(7-29-16)23-17(25)18-24-15-10(21)2-1-3-13(15)28-18/h1-7H,(H,23,25)(H,26,27).
What are the key properties of 2-(4-chloro-3-fluorophenyl)-4-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid?
2-(4-chloro-3-fluorophenyl)-4-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 434.81 g/mol, XLogP of 5.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenyl)-4-[(4-fluoro-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 58191438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).