1-(4-methoxyphenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone

C16H13N3O4S — CID 779601

IUPAC1-(4-methoxyphenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1
InChIInChI=1S/C16H13N3O4S/c1-23-12-5-2-10(3-6-12)15(20)9-24-16-17-13-7-4-11(19(21)22)8-14(13)18-16/h2-8H,9H2,1H3,(H,17,18)
InChIKeyCVUPPAJOCVUOEB-UHFFFAOYSA-N
MW343.36 g/mol
LogP3.45
Rot. Bonds6

About 1-(4-methoxyphenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone

1-(4-methoxyphenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone (PubChem CID 779601) has the molecular formula C16H13N3O4S and a molecular weight of 343.36 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone
PubChem CID779601
Molecular FormulaC16H13N3O4S
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC Name1-(4-methoxyphenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1
InChIInChI=1S/C16H13N3O4S/c1-23-12-5-2-10(3-6-12)15(20)9-24-16-17-13-7-4-11(19(21)22)8-14(13)18-16/h2-8H,9H2,1H3,(H,17,18)
InChIKeyCVUPPAJOCVUOEB-UHFFFAOYSA-N
XLogP3.45
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(4-methoxyphenyl)-2-[(6-nitro-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

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-methoxyphenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone (CID 779601) is 1-(4-methoxyphenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-methoxyphenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone is COc1ccc(C(=O)CSc2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone?
The InChIKey is CVUPPAJOCVUOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4S/c1-23-12-5-2-10(3-6-12)15(20)9-24-16-17-13-7-4-11(19(21)22)8-14(13)18-16/h2-8H,9H2,1H3,(H,17,18).
What are the key properties of 1-(4-methoxyphenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone?
1-(4-methoxyphenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone has a molecular weight of 343.36 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 779601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).