5-(6-chlorobenzimidazol-1-yl)-3-[(2,4-difluorophenyl)methoxy]thiophene-2-carboxylic acid

C19H11ClF2N2O3S — CID 57431332

IUPAC5-(6-chlorobenzimidazol-1-yl)-3-[(2,4-difluorophenyl)methoxy]thiophene-2-carboxylic acid
SMILESO=C(O)c1sc(-n2cnc3ccc(Cl)cc32)cc1OCc1ccc(F)cc1F
InChIInChI=1S/C19H11ClF2N2O3S/c20-11-2-4-14-15(5-11)24(9-23-14)17-7-16(18(28-17)19(25)26)27-8-10-1-3-12(21)6-13(10)22/h1-7,9H,8H2,(H,25,26)
InChIKeyQDQVLDUISOWPGH-UHFFFAOYSA-N
MW420.82 g/mol
LogP5.30
Rot. Bonds5

About 5-(6-chlorobenzimidazol-1-yl)-3-[(2,4-difluorophenyl)methoxy]thiophene-2-carboxylic acid

5-(6-chlorobenzimidazol-1-yl)-3-[(2,4-difluorophenyl)methoxy]thiophene-2-carboxylic acid (PubChem CID 57431332) has the molecular formula C19H11ClF2N2O3S and a molecular weight of 420.82 g/mol. Its IUPAC name is 5-(6-chlorobenzimidazol-1-yl)-3-[(2,4-difluorophenyl)methoxy]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(6-chlorobenzimidazol-1-yl)-3-[(2,4-difluorophenyl)methoxy]thiophene-2-carboxylic acid
PubChem CID57431332
Molecular FormulaC19H11ClF2N2O3S
Molecular Weight420.82 g/mol
Exact Mass420.01
IUPAC Name5-(6-chlorobenzimidazol-1-yl)-3-[(2,4-difluorophenyl)methoxy]thiophene-2-carboxylic acid
SMILESO=C(O)c1sc(-n2cnc3ccc(Cl)cc32)cc1OCc1ccc(F)cc1F
InChIInChI=1S/C19H11ClF2N2O3S/c20-11-2-4-14-15(5-11)24(9-23-14)17-7-16(18(28-17)19(25)26)27-8-10-1-3-12(21)6-13(10)22/h1-7,9H,8H2,(H,25,26)
InChIKeyQDQVLDUISOWPGH-UHFFFAOYSA-N
XLogP5.30
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.82
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(6-chlorobenzimidazol-1-yl)-3-[(2,4-difluorophenyl)methoxy]thiophene-2-carboxylic acid?
The IUPAC name of 5-(6-chlorobenzimidazol-1-yl)-3-[(2,4-difluorophenyl)methoxy]thiophene-2-carboxylic acid (CID 57431332) is 5-(6-chlorobenzimidazol-1-yl)-3-[(2,4-difluorophenyl)methoxy]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(6-chlorobenzimidazol-1-yl)-3-[(2,4-difluorophenyl)methoxy]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(6-chlorobenzimidazol-1-yl)-3-[(2,4-difluorophenyl)methoxy]thiophene-2-carboxylic acid is O=C(O)c1sc(-n2cnc3ccc(Cl)cc32)cc1OCc1ccc(F)cc1F.
What is the InChIKey of 5-(6-chlorobenzimidazol-1-yl)-3-[(2,4-difluorophenyl)methoxy]thiophene-2-carboxylic acid?
The InChIKey is QDQVLDUISOWPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF2N2O3S/c20-11-2-4-14-15(5-11)24(9-23-14)17-7-16(18(28-17)19(25)26)27-8-10-1-3-12(21)6-13(10)22/h1-7,9H,8H2,(H,25,26).
What are the key properties of 5-(6-chlorobenzimidazol-1-yl)-3-[(2,4-difluorophenyl)methoxy]thiophene-2-carboxylic acid?
5-(6-chlorobenzimidazol-1-yl)-3-[(2,4-difluorophenyl)methoxy]thiophene-2-carboxylic acid has a molecular weight of 420.82 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chlorobenzimidazol-1-yl)-3-[(2,4-difluorophenyl)methoxy]thiophene-2-carboxylic acid is sourced from PubChem (CID 57431332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).