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

C15H14N2O2S — CID 79808712

IUPAC4-(4-methylthiophene-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCc1cscc1C(=O)N1CC(=O)Nc2ccccc2C1
InChIInChI=1S/C15H14N2O2S/c1-10-8-20-9-12(10)15(19)17-6-11-4-2-3-5-13(11)16-14(18)7-17/h2-5,8-9H,6-7H2,1H3,(H,16,18)
InChIKeyBIHXNEGGDIYTSU-UHFFFAOYSA-N
MW286.36 g/mol
LogP2.65
Rot. Bonds1

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

4-(4-methylthiophene-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 79808712) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is 4-(4-methylthiophene-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name4-(4-methylthiophene-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID79808712
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Name4-(4-methylthiophene-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCc1cscc1C(=O)N1CC(=O)Nc2ccccc2C1
InChIInChI=1S/C15H14N2O2S/c1-10-8-20-9-12(10)15(19)17-6-11-4-2-3-5-13(11)16-14(18)7-17/h2-5,8-9H,6-7H2,1H3,(H,16,18)
InChIKeyBIHXNEGGDIYTSU-UHFFFAOYSA-N
XLogP2.65
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 ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 765411
CID 765411
CID 827614
CID 827614
CID 1075536
CID 1075536
CID 4848136
CID 4848136
CID 9266840
CID 9266840
CID 17413594
CID 17413594
CID 724147
CID 724147
CID 1398111
CID 1398111
CID 1399377
CID 1399377
CID 19766220
CID 19766220
CID 150210535
CID 150210535
CID 151081045
CID 151081045

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylthiophene-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 4-(4-methylthiophene-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 79808712) is 4-(4-methylthiophene-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 4-(4-methylthiophene-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 4-(4-methylthiophene-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is Cc1cscc1C(=O)N1CC(=O)Nc2ccccc2C1.
What is the InChIKey of 4-(4-methylthiophene-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is BIHXNEGGDIYTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S/c1-10-8-20-9-12(10)15(19)17-6-11-4-2-3-5-13(11)16-14(18)7-17/h2-5,8-9H,6-7H2,1H3,(H,16,18).
What are the key properties of 4-(4-methylthiophene-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
4-(4-methylthiophene-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 286.36 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylthiophene-3-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 79808712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).