1-[5-anilino-4-(benzimidazol-1-yl)-3-methylthiophen-2-yl]ethanone

C20H17N3OS — CID 10980924

IUPAC1-[5-anilino-4-(benzimidazol-1-yl)-3-methylthiophen-2-yl]ethanone
SMILESCC(=O)c1sc(Nc2ccccc2)c(-n2cnc3ccccc32)c1C
InChIInChI=1S/C20H17N3OS/c1-13-18(23-12-21-16-10-6-7-11-17(16)23)20(25-19(13)14(2)24)22-15-8-4-3-5-9-15/h3-12,22H,1-2H3
InChIKeyCNZJSXJGSNJHTK-UHFFFAOYSA-N
MW347.44 g/mol
LogP5.34
Rot. Bonds4

About 1-[5-anilino-4-(benzimidazol-1-yl)-3-methylthiophen-2-yl]ethanone

1-[5-anilino-4-(benzimidazol-1-yl)-3-methylthiophen-2-yl]ethanone (PubChem CID 10980924) has the molecular formula C20H17N3OS and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-[5-anilino-4-(benzimidazol-1-yl)-3-methylthiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-anilino-4-(benzimidazol-1-yl)-3-methylthiophen-2-yl]ethanone
PubChem CID10980924
Molecular FormulaC20H17N3OS
Molecular Weight347.44 g/mol
Exact Mass347.11
IUPAC Name1-[5-anilino-4-(benzimidazol-1-yl)-3-methylthiophen-2-yl]ethanone
SMILESCC(=O)c1sc(Nc2ccccc2)c(-n2cnc3ccccc32)c1C
InChIInChI=1S/C20H17N3OS/c1-13-18(23-12-21-16-10-6-7-11-17(16)23)20(25-19(13)14(2)24)22-15-8-4-3-5-9-15/h3-12,22H,1-2H3
InChIKeyCNZJSXJGSNJHTK-UHFFFAOYSA-N
XLogP5.34
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.44
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-anilino-4-(benzimidazol-1-yl)-3-methylthiophen-2-yl]ethanone?
The IUPAC name of 1-[5-anilino-4-(benzimidazol-1-yl)-3-methylthiophen-2-yl]ethanone (CID 10980924) is 1-[5-anilino-4-(benzimidazol-1-yl)-3-methylthiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-anilino-4-(benzimidazol-1-yl)-3-methylthiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-anilino-4-(benzimidazol-1-yl)-3-methylthiophen-2-yl]ethanone is CC(=O)c1sc(Nc2ccccc2)c(-n2cnc3ccccc32)c1C.
What is the InChIKey of 1-[5-anilino-4-(benzimidazol-1-yl)-3-methylthiophen-2-yl]ethanone?
The InChIKey is CNZJSXJGSNJHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3OS/c1-13-18(23-12-21-16-10-6-7-11-17(16)23)20(25-19(13)14(2)24)22-15-8-4-3-5-9-15/h3-12,22H,1-2H3.
What are the key properties of 1-[5-anilino-4-(benzimidazol-1-yl)-3-methylthiophen-2-yl]ethanone?
1-[5-anilino-4-(benzimidazol-1-yl)-3-methylthiophen-2-yl]ethanone has a molecular weight of 347.44 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-anilino-4-(benzimidazol-1-yl)-3-methylthiophen-2-yl]ethanone is sourced from PubChem (CID 10980924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).