3-(6-carbamoyl-4-fluoro-7-methoxy-1H-benzimidazol-2-yl)-4-chloro-7-fluoro-1-benzothiophene-2-carboxylic acid

C18H10ClF2N3O4S — CID 155577443

IUPAC3-(6-carbamoyl-4-fluoro-7-methoxy-1H-benzimidazol-2-yl)-4-chloro-7-fluoro-1-benzothiophene-2-carboxylic acid
SMILESCOc1c(C(N)=O)cc(F)c2nc(-c3c(C(=O)O)sc4c(F)ccc(Cl)c34)[nH]c12
InChIInChI=1S/C18H10ClF2N3O4S/c1-28-13-5(16(22)25)4-8(21)11-12(13)24-17(23-11)10-9-6(19)2-3-7(20)14(9)29-15(10)18(26)27/h2-4H,1H3,(H2,22,25)(H,23,24)(H,26,27)
InChIKeyGOHVYFRFCALOCE-UHFFFAOYSA-N
MW437.81 g/mol
LogP4.18
Rot. Bonds4

About 3-(6-carbamoyl-4-fluoro-7-methoxy-1H-benzimidazol-2-yl)-4-chloro-7-fluoro-1-benzothiophene-2-carboxylic acid

3-(6-carbamoyl-4-fluoro-7-methoxy-1H-benzimidazol-2-yl)-4-chloro-7-fluoro-1-benzothiophene-2-carboxylic acid (PubChem CID 155577443) has the molecular formula C18H10ClF2N3O4S and a molecular weight of 437.81 g/mol. Its IUPAC name is 3-(6-carbamoyl-4-fluoro-7-methoxy-1H-benzimidazol-2-yl)-4-chloro-7-fluoro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(6-carbamoyl-4-fluoro-7-methoxy-1H-benzimidazol-2-yl)-4-chloro-7-fluoro-1-benzothiophene-2-carboxylic acid
PubChem CID155577443
Molecular FormulaC18H10ClF2N3O4S
Molecular Weight437.81 g/mol
Exact Mass437.00
IUPAC Name3-(6-carbamoyl-4-fluoro-7-methoxy-1H-benzimidazol-2-yl)-4-chloro-7-fluoro-1-benzothiophene-2-carboxylic acid
SMILESCOc1c(C(N)=O)cc(F)c2nc(-c3c(C(=O)O)sc4c(F)ccc(Cl)c34)[nH]c12
InChIInChI=1S/C18H10ClF2N3O4S/c1-28-13-5(16(22)25)4-8(21)11-12(13)24-17(23-11)10-9-6(19)2-3-7(20)14(9)29-15(10)18(26)27/h2-4H,1H3,(H2,22,25)(H,23,24)(H,26,27)
InChIKeyGOHVYFRFCALOCE-UHFFFAOYSA-N
XLogP4.18
TPSA118.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.81
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(6-carbamoyl-4-fluoro-7-methoxy-1H-benzimidazol-2-yl)-4-chloro-7-fluoro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(6-carbamoyl-4-fluoro-7-methoxy-1H-benzimidazol-2-yl)-4-chloro-7-fluoro-1-benzothiophene-2-carboxylic acid (CID 155577443) is 3-(6-carbamoyl-4-fluoro-7-methoxy-1H-benzimidazol-2-yl)-4-chloro-7-fluoro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(6-carbamoyl-4-fluoro-7-methoxy-1H-benzimidazol-2-yl)-4-chloro-7-fluoro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(6-carbamoyl-4-fluoro-7-methoxy-1H-benzimidazol-2-yl)-4-chloro-7-fluoro-1-benzothiophene-2-carboxylic acid is COc1c(C(N)=O)cc(F)c2nc(-c3c(C(=O)O)sc4c(F)ccc(Cl)c34)[nH]c12.
What is the InChIKey of 3-(6-carbamoyl-4-fluoro-7-methoxy-1H-benzimidazol-2-yl)-4-chloro-7-fluoro-1-benzothiophene-2-carboxylic acid?
The InChIKey is GOHVYFRFCALOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClF2N3O4S/c1-28-13-5(16(22)25)4-8(21)11-12(13)24-17(23-11)10-9-6(19)2-3-7(20)14(9)29-15(10)18(26)27/h2-4H,1H3,(H2,22,25)(H,23,24)(H,26,27).
What are the key properties of 3-(6-carbamoyl-4-fluoro-7-methoxy-1H-benzimidazol-2-yl)-4-chloro-7-fluoro-1-benzothiophene-2-carboxylic acid?
3-(6-carbamoyl-4-fluoro-7-methoxy-1H-benzimidazol-2-yl)-4-chloro-7-fluoro-1-benzothiophene-2-carboxylic acid has a molecular weight of 437.81 g/mol, XLogP of 4.18, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-carbamoyl-4-fluoro-7-methoxy-1H-benzimidazol-2-yl)-4-chloro-7-fluoro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 155577443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).