4-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-(4-chlorophenyl)thiophene-3-carboxylic acid

C20H13Cl2NO4S — CID 58191259

IUPAC4-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-(4-chlorophenyl)thiophene-3-carboxylic acid
SMILESO=C(O)c1c(NC(=O)C2Cc3cc(Cl)ccc3O2)csc1-c1ccc(Cl)cc1
InChIInChI=1S/C20H13Cl2NO4S/c21-12-3-1-10(2-4-12)18-17(20(25)26)14(9-28-18)23-19(24)16-8-11-7-13(22)5-6-15(11)27-16/h1-7,9,16H,8H2,(H,23,24)(H,25,26)
InChIKeyOUVGKIQWETUKSX-UHFFFAOYSA-N
MW434.30 g/mol
LogP5.36
Rot. Bonds4

About 4-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-(4-chlorophenyl)thiophene-3-carboxylic acid

4-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-(4-chlorophenyl)thiophene-3-carboxylic acid (PubChem CID 58191259) has the molecular formula C20H13Cl2NO4S and a molecular weight of 434.30 g/mol. Its IUPAC name is 4-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-(4-chlorophenyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-(4-chlorophenyl)thiophene-3-carboxylic acid
PubChem CID58191259
Molecular FormulaC20H13Cl2NO4S
Molecular Weight434.30 g/mol
Exact Mass432.99
IUPAC Name4-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-(4-chlorophenyl)thiophene-3-carboxylic acid
SMILESO=C(O)c1c(NC(=O)C2Cc3cc(Cl)ccc3O2)csc1-c1ccc(Cl)cc1
InChIInChI=1S/C20H13Cl2NO4S/c21-12-3-1-10(2-4-12)18-17(20(25)26)14(9-28-18)23-19(24)16-8-11-7-13(22)5-6-15(11)27-16/h1-7,9,16H,8H2,(H,23,24)(H,25,26)
InChIKeyOUVGKIQWETUKSX-UHFFFAOYSA-N
XLogP5.36
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.30
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-(4-chlorophenyl)thiophene-3-carboxylic acid?
The IUPAC name of 4-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-(4-chlorophenyl)thiophene-3-carboxylic acid (CID 58191259) is 4-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-(4-chlorophenyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 4-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-(4-chlorophenyl)thiophene-3-carboxylic acid?
The canonical SMILES for 4-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-(4-chlorophenyl)thiophene-3-carboxylic acid is O=C(O)c1c(NC(=O)C2Cc3cc(Cl)ccc3O2)csc1-c1ccc(Cl)cc1.
What is the InChIKey of 4-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-(4-chlorophenyl)thiophene-3-carboxylic acid?
The InChIKey is OUVGKIQWETUKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2NO4S/c21-12-3-1-10(2-4-12)18-17(20(25)26)14(9-28-18)23-19(24)16-8-11-7-13(22)5-6-15(11)27-16/h1-7,9,16H,8H2,(H,23,24)(H,25,26).
What are the key properties of 4-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-(4-chlorophenyl)thiophene-3-carboxylic acid?
4-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-(4-chlorophenyl)thiophene-3-carboxylic acid has a molecular weight of 434.30 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-(4-chlorophenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 58191259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).