1-[3-methyl-5-(thiophene-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone

C17H18N2O2S — CID 71993475

IUPAC1-[3-methyl-5-(thiophene-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone
SMILESCC(=O)N1CC(C)CN(C(=O)c2cccs2)c2ccccc21
InChIInChI=1S/C17H18N2O2S/c1-12-10-18(13(2)20)14-6-3-4-7-15(14)19(11-12)17(21)16-8-5-9-22-16/h3-9,12H,10-11H2,1-2H3
InChIKeyGWHLLVXXNCBJPV-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.40
Rot. Bonds1

About 1-[3-methyl-5-(thiophene-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone

1-[3-methyl-5-(thiophene-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone (PubChem CID 71993475) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 1-[3-methyl-5-(thiophene-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-methyl-5-(thiophene-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone
PubChem CID71993475
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name1-[3-methyl-5-(thiophene-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone
SMILESCC(=O)N1CC(C)CN(C(=O)c2cccs2)c2ccccc21
InChIInChI=1S/C17H18N2O2S/c1-12-10-18(13(2)20)14-6-3-4-7-15(14)19(11-12)17(21)16-8-5-9-22-16/h3-9,12H,10-11H2,1-2H3
InChIKeyGWHLLVXXNCBJPV-UHFFFAOYSA-N
XLogP3.40
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[3-methyl-5-(thiophene-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone with MolForge

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Related Compounds

(3,5-dimethyl-4-phenylpiperazin-1-yl)-thiophen-2-ylmethanone
CID 110602244
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968
(4R)-4-phenyl-1-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
CID 8991295
ethane;(4-methylpiperidin-1-yl)-thiophen-2-ylmethanone
CID 142506623
[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 2896965
(3R)-1-(2-fluorophenyl)-3-methyl-4-(thiophene-2-carbonyl)piperazin-2-one
CID 93292395
[(3R,5R)-3,5-dimethylpiperidin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 27261466
1-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]ethanone
CID 71983377
N-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 43048910
[(3aS,6aR)-2-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone
CID 97457824
2-[1-(thiophene-2-carbonyl)azetidin-3-yl]propanoic acid
CID 116680820
1-(1-acetyl-3-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-3-pyridin-3-ylprop-2-en-1-one
CID 71870518

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-5-(thiophene-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone?
The IUPAC name of 1-[3-methyl-5-(thiophene-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone (CID 71993475) is 1-[3-methyl-5-(thiophene-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone.
What is the SMILES notation for 1-[3-methyl-5-(thiophene-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone?
The canonical SMILES for 1-[3-methyl-5-(thiophene-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone is CC(=O)N1CC(C)CN(C(=O)c2cccs2)c2ccccc21.
What is the InChIKey of 1-[3-methyl-5-(thiophene-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone?
The InChIKey is GWHLLVXXNCBJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-12-10-18(13(2)20)14-6-3-4-7-15(14)19(11-12)17(21)16-8-5-9-22-16/h3-9,12H,10-11H2,1-2H3.
What are the key properties of 1-[3-methyl-5-(thiophene-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone?
1-[3-methyl-5-(thiophene-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone has a molecular weight of 314.41 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-5-(thiophene-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone is sourced from PubChem (CID 71993475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).