2-(2-acetyl-4-bromo-7-fluoro-1-benzothiophen-3-yl)-4-methoxy-1H-benzimidazole-5-carboxamide

C19H13BrFN3O3S — CID 167584432

IUPAC2-(2-acetyl-4-bromo-7-fluoro-1-benzothiophen-3-yl)-4-methoxy-1H-benzimidazole-5-carboxamide
SMILESCOc1c(C(N)=O)ccc2[nH]c(-c3c(C(C)=O)sc4c(F)ccc(Br)c34)nc12
InChIInChI=1S/C19H13BrFN3O3S/c1-7(25)16-13(12-9(20)4-5-10(21)17(12)28-16)19-23-11-6-3-8(18(22)26)15(27-2)14(11)24-19/h3-6H,1-2H3,(H2,22,26)(H,23,24)
InChIKeySOCYMPRMSAEGJM-UHFFFAOYSA-N
MW462.30 g/mol
LogP4.66
Rot. Bonds4

About 2-(2-acetyl-4-bromo-7-fluoro-1-benzothiophen-3-yl)-4-methoxy-1H-benzimidazole-5-carboxamide

2-(2-acetyl-4-bromo-7-fluoro-1-benzothiophen-3-yl)-4-methoxy-1H-benzimidazole-5-carboxamide (PubChem CID 167584432) has the molecular formula C19H13BrFN3O3S and a molecular weight of 462.30 g/mol. Its IUPAC name is 2-(2-acetyl-4-bromo-7-fluoro-1-benzothiophen-3-yl)-4-methoxy-1H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(2-acetyl-4-bromo-7-fluoro-1-benzothiophen-3-yl)-4-methoxy-1H-benzimidazole-5-carboxamide
PubChem CID167584432
Molecular FormulaC19H13BrFN3O3S
Molecular Weight462.30 g/mol
Exact Mass460.98
IUPAC Name2-(2-acetyl-4-bromo-7-fluoro-1-benzothiophen-3-yl)-4-methoxy-1H-benzimidazole-5-carboxamide
SMILESCOc1c(C(N)=O)ccc2[nH]c(-c3c(C(C)=O)sc4c(F)ccc(Br)c34)nc12
InChIInChI=1S/C19H13BrFN3O3S/c1-7(25)16-13(12-9(20)4-5-10(21)17(12)28-16)19-23-11-6-3-8(18(22)26)15(27-2)14(11)24-19/h3-6H,1-2H3,(H2,22,26)(H,23,24)
InChIKeySOCYMPRMSAEGJM-UHFFFAOYSA-N
XLogP4.66
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.30
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-4-bromo-7-fluoro-1-benzothiophen-3-yl)-4-methoxy-1H-benzimidazole-5-carboxamide?
The IUPAC name of 2-(2-acetyl-4-bromo-7-fluoro-1-benzothiophen-3-yl)-4-methoxy-1H-benzimidazole-5-carboxamide (CID 167584432) is 2-(2-acetyl-4-bromo-7-fluoro-1-benzothiophen-3-yl)-4-methoxy-1H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(2-acetyl-4-bromo-7-fluoro-1-benzothiophen-3-yl)-4-methoxy-1H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-(2-acetyl-4-bromo-7-fluoro-1-benzothiophen-3-yl)-4-methoxy-1H-benzimidazole-5-carboxamide is COc1c(C(N)=O)ccc2[nH]c(-c3c(C(C)=O)sc4c(F)ccc(Br)c34)nc12.
What is the InChIKey of 2-(2-acetyl-4-bromo-7-fluoro-1-benzothiophen-3-yl)-4-methoxy-1H-benzimidazole-5-carboxamide?
The InChIKey is SOCYMPRMSAEGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrFN3O3S/c1-7(25)16-13(12-9(20)4-5-10(21)17(12)28-16)19-23-11-6-3-8(18(22)26)15(27-2)14(11)24-19/h3-6H,1-2H3,(H2,22,26)(H,23,24).
What are the key properties of 2-(2-acetyl-4-bromo-7-fluoro-1-benzothiophen-3-yl)-4-methoxy-1H-benzimidazole-5-carboxamide?
2-(2-acetyl-4-bromo-7-fluoro-1-benzothiophen-3-yl)-4-methoxy-1H-benzimidazole-5-carboxamide has a molecular weight of 462.30 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-4-bromo-7-fluoro-1-benzothiophen-3-yl)-4-methoxy-1H-benzimidazole-5-carboxamide is sourced from PubChem (CID 167584432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).