3-hydroxyimino-1-(2-oxo-2-thiophen-2-ylethyl)-5-phenyl-1,4-benzodiazepin-2-one

C21H15N3O3S — CID 173346030

IUPAC3-hydroxyimino-1-(2-oxo-2-thiophen-2-ylethyl)-5-phenyl-1,4-benzodiazepin-2-one
SMILESO=C(Cn1c(=O)c(=NO)nc(-c2ccccc2)c2ccccc21)c1cccs1
InChIInChI=1S/C21H15N3O3S/c25-17(18-11-6-12-28-18)13-24-16-10-5-4-9-15(16)19(14-7-2-1-3-8-14)22-20(23-27)21(24)26/h1-12,27H,13H2
InChIKeyYXDYUDLPTAXLFN-UHFFFAOYSA-N
MW389.44 g/mol
LogP3.30
Rot. Bonds4

About 3-hydroxyimino-1-(2-oxo-2-thiophen-2-ylethyl)-5-phenyl-1,4-benzodiazepin-2-one

3-hydroxyimino-1-(2-oxo-2-thiophen-2-ylethyl)-5-phenyl-1,4-benzodiazepin-2-one (PubChem CID 173346030) has the molecular formula C21H15N3O3S and a molecular weight of 389.44 g/mol. Its IUPAC name is 3-hydroxyimino-1-(2-oxo-2-thiophen-2-ylethyl)-5-phenyl-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-hydroxyimino-1-(2-oxo-2-thiophen-2-ylethyl)-5-phenyl-1,4-benzodiazepin-2-one
PubChem CID173346030
Molecular FormulaC21H15N3O3S
Molecular Weight389.44 g/mol
Exact Mass389.08
IUPAC Name3-hydroxyimino-1-(2-oxo-2-thiophen-2-ylethyl)-5-phenyl-1,4-benzodiazepin-2-one
SMILESO=C(Cn1c(=O)c(=NO)nc(-c2ccccc2)c2ccccc21)c1cccs1
InChIInChI=1S/C21H15N3O3S/c25-17(18-11-6-12-28-18)13-24-16-10-5-4-9-15(16)19(14-7-2-1-3-8-14)22-20(23-27)21(24)26/h1-12,27H,13H2
InChIKeyYXDYUDLPTAXLFN-UHFFFAOYSA-N
XLogP3.30
TPSA84.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-hydroxyimino-1-(2-oxo-2-thiophen-2-ylethyl)-5-phenyl-1,4-benzodiazepin-2-one 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

(3E)-3-hydroxyimino-5-phenyl-1-(2,2,2-trifluoroethyl)-1,4-benzodiazepin-2-one
CID 11110799
3-hydroxyimino-1-[2-(3-methylphenyl)-2-oxoethyl]-5-phenyl-1,4-benzodiazepin-2-one
CID 85267611
2-(2-oxo-4-phenylquinazolin-1-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 20963084
2-methyl-5-(2-oxo-2-thiophen-2-ylethyl)-[1,2,4]triazino[2,3-a]benzimidazol-3-one
CID 777752
2-(2-aminobenzimidazol-1-yl)-1-thiophen-2-ylethanone
CID 82358968
11-hydroxyimino-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one
CID 85257127
2-(benzotriazol-1-yl)-1-thiophen-2-ylethanone
CID 3700958
3-butyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylquinazolin-4-one
CID 7856825
2-(2-oxo-2-thiophen-2-ylethyl)isoindole-1,3-dione
CID 7960051
3-amino-1-phenacyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one
CID 71166960
2-(3-butyl-2-iminobenzimidazol-1-yl)-1-thiophen-2-ylethanone
CID 2851129
2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-thiophen-2-ylethanone bromide
CID 44656649

Frequently Asked Questions

What is the IUPAC name of 3-hydroxyimino-1-(2-oxo-2-thiophen-2-ylethyl)-5-phenyl-1,4-benzodiazepin-2-one?
The IUPAC name of 3-hydroxyimino-1-(2-oxo-2-thiophen-2-ylethyl)-5-phenyl-1,4-benzodiazepin-2-one (CID 173346030) is 3-hydroxyimino-1-(2-oxo-2-thiophen-2-ylethyl)-5-phenyl-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-hydroxyimino-1-(2-oxo-2-thiophen-2-ylethyl)-5-phenyl-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-hydroxyimino-1-(2-oxo-2-thiophen-2-ylethyl)-5-phenyl-1,4-benzodiazepin-2-one is O=C(Cn1c(=O)c(=NO)nc(-c2ccccc2)c2ccccc21)c1cccs1.
What is the InChIKey of 3-hydroxyimino-1-(2-oxo-2-thiophen-2-ylethyl)-5-phenyl-1,4-benzodiazepin-2-one?
The InChIKey is YXDYUDLPTAXLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O3S/c25-17(18-11-6-12-28-18)13-24-16-10-5-4-9-15(16)19(14-7-2-1-3-8-14)22-20(23-27)21(24)26/h1-12,27H,13H2.
What are the key properties of 3-hydroxyimino-1-(2-oxo-2-thiophen-2-ylethyl)-5-phenyl-1,4-benzodiazepin-2-one?
3-hydroxyimino-1-(2-oxo-2-thiophen-2-ylethyl)-5-phenyl-1,4-benzodiazepin-2-one has a molecular weight of 389.44 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxyimino-1-(2-oxo-2-thiophen-2-ylethyl)-5-phenyl-1,4-benzodiazepin-2-one is sourced from PubChem (CID 173346030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).