4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-chloro-2-fluoro-5-methylphenyl)thiophene-3-carboxylic acid

C21H13ClFNO4S — CID 58191156

IUPAC4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-chloro-2-fluoro-5-methylphenyl)thiophene-3-carboxylic acid
SMILESCc1cc(-c2scc(CC(=O)c3nc4ccccc4o3)c2C(=O)O)c(F)cc1Cl
InChIInChI=1S/C21H13ClFNO4S/c1-10-6-12(14(23)8-13(10)22)19-18(21(26)27)11(9-29-19)7-16(25)20-24-15-4-2-3-5-17(15)28-20/h2-6,8-9H,7H2,1H3,(H,26,27)
InChIKeyNKAPBCYYMBBGMW-UHFFFAOYSA-N
MW429.86 g/mol
LogP5.78
Rot. Bonds5

About 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-chloro-2-fluoro-5-methylphenyl)thiophene-3-carboxylic acid

4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-chloro-2-fluoro-5-methylphenyl)thiophene-3-carboxylic acid (PubChem CID 58191156) has the molecular formula C21H13ClFNO4S and a molecular weight of 429.86 g/mol. Its IUPAC name is 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-chloro-2-fluoro-5-methylphenyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-chloro-2-fluoro-5-methylphenyl)thiophene-3-carboxylic acid
PubChem CID58191156
Molecular FormulaC21H13ClFNO4S
Molecular Weight429.86 g/mol
Exact Mass429.02
IUPAC Name4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-chloro-2-fluoro-5-methylphenyl)thiophene-3-carboxylic acid
SMILESCc1cc(-c2scc(CC(=O)c3nc4ccccc4o3)c2C(=O)O)c(F)cc1Cl
InChIInChI=1S/C21H13ClFNO4S/c1-10-6-12(14(23)8-13(10)22)19-18(21(26)27)11(9-29-19)7-16(25)20-24-15-4-2-3-5-17(15)28-20/h2-6,8-9H,7H2,1H3,(H,26,27)
InChIKeyNKAPBCYYMBBGMW-UHFFFAOYSA-N
XLogP5.78
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.86
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-chloro-2-fluoro-5-methylphenyl)thiophene-3-carboxylic acid?
The IUPAC name of 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-chloro-2-fluoro-5-methylphenyl)thiophene-3-carboxylic acid (CID 58191156) is 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-chloro-2-fluoro-5-methylphenyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-chloro-2-fluoro-5-methylphenyl)thiophene-3-carboxylic acid?
The canonical SMILES for 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-chloro-2-fluoro-5-methylphenyl)thiophene-3-carboxylic acid is Cc1cc(-c2scc(CC(=O)c3nc4ccccc4o3)c2C(=O)O)c(F)cc1Cl.
What is the InChIKey of 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-chloro-2-fluoro-5-methylphenyl)thiophene-3-carboxylic acid?
The InChIKey is NKAPBCYYMBBGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClFNO4S/c1-10-6-12(14(23)8-13(10)22)19-18(21(26)27)11(9-29-19)7-16(25)20-24-15-4-2-3-5-17(15)28-20/h2-6,8-9H,7H2,1H3,(H,26,27).
What are the key properties of 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-chloro-2-fluoro-5-methylphenyl)thiophene-3-carboxylic acid?
4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-chloro-2-fluoro-5-methylphenyl)thiophene-3-carboxylic acid has a molecular weight of 429.86 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-chloro-2-fluoro-5-methylphenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 58191156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).