1-(1,3-benzodioxol-5-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone

C17H14N2O3S — CID 743593

IUPAC1-(1,3-benzodioxol-5-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone
SMILESCc1ccc2nc(SCC(=O)c3ccc4c(c3)OCO4)[nH]c2c1
InChIInChI=1S/C17H14N2O3S/c1-10-2-4-12-13(6-10)19-17(18-12)23-8-14(20)11-3-5-15-16(7-11)22-9-21-15/h2-7H,8-9H2,1H3,(H,18,19)
InChIKeyNUFRHDJPYYEIIB-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.58
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone

1-(1,3-benzodioxol-5-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone (PubChem CID 743593) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone
PubChem CID743593
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone
SMILESCc1ccc2nc(SCC(=O)c3ccc4c(c3)OCO4)[nH]c2c1
InChIInChI=1S/C17H14N2O3S/c1-10-2-4-12-13(6-10)19-17(18-12)23-8-14(20)11-3-5-15-16(7-11)22-9-21-15/h2-7H,8-9H2,1H3,(H,18,19)
InChIKeyNUFRHDJPYYEIIB-UHFFFAOYSA-N
XLogP3.58
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(1,3-benzodioxol-5-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Nnc 92-1687
CID 4206177
1-(1,3-benzodioxol-5-yl)-2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]-1-ethanone
CID 2814490
1-(3,4-dimethoxyphenyl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)ethanone
CID 3999131
2-(1H-benzimidazol-2-ylsulfanyl)-1-(1,3-benzodioxol-5-yl)ethanone
CID 659110
2-(1H-benzimidazol-2-ylsulfanyl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 1505274
N-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide
CID 1090030
3,4-dimethoxy-N-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]benzamide
CID 1262390
N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 4236237
1-(1,3-benzodioxol-5-yl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)ethanone
CID 1994311
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[(5-methyl-1H-benzimidazol-2-yl)thio]acetamide
CID 1297603
2-(1,3-benzodioxol-5-yl)-2,3-dihydro-4H-[1,3]thiazino[3,2-a]benzimidazol-4-one
CID 3235677
N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 4554140

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone (CID 743593) is 1-(1,3-benzodioxol-5-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone is Cc1ccc2nc(SCC(=O)c3ccc4c(c3)OCO4)[nH]c2c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone?
The InChIKey is NUFRHDJPYYEIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S/c1-10-2-4-12-13(6-10)19-17(18-12)23-8-14(20)11-3-5-15-16(7-11)22-9-21-15/h2-7H,8-9H2,1H3,(H,18,19).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone?
1-(1,3-benzodioxol-5-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone has a molecular weight of 326.38 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 743593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).