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

C20H10ClF2NO4S — CID 58191189

IUPAC4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-chloro-2,3-difluorophenyl)thiophene-3-carboxylic acid
SMILESO=C(Cc1csc(-c2ccc(Cl)c(F)c2F)c1C(=O)O)c1nc2ccccc2o1
InChIInChI=1S/C20H10ClF2NO4S/c21-11-6-5-10(16(22)17(11)23)18-15(20(26)27)9(8-29-18)7-13(25)19-24-12-3-1-2-4-14(12)28-19/h1-6,8H,7H2,(H,26,27)
InChIKeyMDGHKVDNKUKLNT-UHFFFAOYSA-N
MW433.82 g/mol
LogP5.61
Rot. Bonds5

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

4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-chloro-2,3-difluorophenyl)thiophene-3-carboxylic acid (PubChem CID 58191189) has the molecular formula C20H10ClF2NO4S and a molecular weight of 433.82 g/mol. Its IUPAC name is 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-chloro-2,3-difluorophenyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-chloro-2,3-difluorophenyl)thiophene-3-carboxylic acid
PubChem CID58191189
Molecular FormulaC20H10ClF2NO4S
Molecular Weight433.82 g/mol
Exact Mass433.00
IUPAC Name4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-chloro-2,3-difluorophenyl)thiophene-3-carboxylic acid
SMILESO=C(Cc1csc(-c2ccc(Cl)c(F)c2F)c1C(=O)O)c1nc2ccccc2o1
InChIInChI=1S/C20H10ClF2NO4S/c21-11-6-5-10(16(22)17(11)23)18-15(20(26)27)9(8-29-18)7-13(25)19-24-12-3-1-2-4-14(12)28-19/h1-6,8H,7H2,(H,26,27)
InChIKeyMDGHKVDNKUKLNT-UHFFFAOYSA-N
XLogP5.61
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.82
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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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-2,3-difluorophenyl)thiophene-3-carboxylic acid?
The IUPAC name of 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-chloro-2,3-difluorophenyl)thiophene-3-carboxylic acid (CID 58191189) is 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-chloro-2,3-difluorophenyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-chloro-2,3-difluorophenyl)thiophene-3-carboxylic acid?
The canonical SMILES for 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-chloro-2,3-difluorophenyl)thiophene-3-carboxylic acid is O=C(Cc1csc(-c2ccc(Cl)c(F)c2F)c1C(=O)O)c1nc2ccccc2o1.
What is the InChIKey of 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-chloro-2,3-difluorophenyl)thiophene-3-carboxylic acid?
The InChIKey is MDGHKVDNKUKLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10ClF2NO4S/c21-11-6-5-10(16(22)17(11)23)18-15(20(26)27)9(8-29-18)7-13(25)19-24-12-3-1-2-4-14(12)28-19/h1-6,8H,7H2,(H,26,27).
What are the key properties of 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-chloro-2,3-difluorophenyl)thiophene-3-carboxylic acid?
4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-chloro-2,3-difluorophenyl)thiophene-3-carboxylic acid has a molecular weight of 433.82 g/mol, XLogP of 5.61, 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-2,3-difluorophenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 58191189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).