4-methyl-5-(thiophene-2-carbonyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C15H14N2O2S — CID 2814939

IUPAC4-methyl-5-(thiophene-2-carbonyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCC1CC(=O)Nc2ccccc2N1C(=O)c1cccs1
InChIInChI=1S/C15H14N2O2S/c1-10-9-14(18)16-11-5-2-3-6-12(11)17(10)15(19)13-7-4-8-20-13/h2-8,10H,9H2,1H3,(H,16,18)
InChIKeyPUBNGGHNHXMDRL-UHFFFAOYSA-N
MW286.36 g/mol
LogP3.13
Rot. Bonds1

About 4-methyl-5-(thiophene-2-carbonyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

4-methyl-5-(thiophene-2-carbonyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 2814939) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is 4-methyl-5-(thiophene-2-carbonyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name4-methyl-5-(thiophene-2-carbonyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID2814939
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Name4-methyl-5-(thiophene-2-carbonyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCC1CC(=O)Nc2ccccc2N1C(=O)c1cccs1
InChIInChI=1S/C15H14N2O2S/c1-10-9-14(18)16-11-5-2-3-6-12(11)17(10)15(19)13-7-4-8-20-13/h2-8,10H,9H2,1H3,(H,16,18)
InChIKeyPUBNGGHNHXMDRL-UHFFFAOYSA-N
XLogP3.13
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(thiophene-2-carbonyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of 4-methyl-5-(thiophene-2-carbonyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 2814939) is 4-methyl-5-(thiophene-2-carbonyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 4-methyl-5-(thiophene-2-carbonyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for 4-methyl-5-(thiophene-2-carbonyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is CC1CC(=O)Nc2ccccc2N1C(=O)c1cccs1.
What is the InChIKey of 4-methyl-5-(thiophene-2-carbonyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is PUBNGGHNHXMDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S/c1-10-9-14(18)16-11-5-2-3-6-12(11)17(10)15(19)13-7-4-8-20-13/h2-8,10H,9H2,1H3,(H,16,18).
What are the key properties of 4-methyl-5-(thiophene-2-carbonyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
4-methyl-5-(thiophene-2-carbonyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 286.36 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(thiophene-2-carbonyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 2814939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).