3-(2,4-dimethyl-5-methylsulfinylphenyl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one

C18H20N2O2S — CID 142578212

IUPAC3-(2,4-dimethyl-5-methylsulfinylphenyl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one
SMILESCc1cc(C)c(S(C)=O)cc1N1CCc2ccccc2NC1=O
InChIInChI=1S/C18H20N2O2S/c1-12-10-13(2)17(23(3)22)11-16(12)20-9-8-14-6-4-5-7-15(14)19-18(20)21/h4-7,10-11H,8-9H2,1-3H3,(H,19,21)
InChIKeyFHRBILJAIKCMSK-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.64
Rot. Bonds2

About 3-(2,4-dimethyl-5-methylsulfinylphenyl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one

3-(2,4-dimethyl-5-methylsulfinylphenyl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one (PubChem CID 142578212) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 3-(2,4-dimethyl-5-methylsulfinylphenyl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name3-(2,4-dimethyl-5-methylsulfinylphenyl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one
PubChem CID142578212
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name3-(2,4-dimethyl-5-methylsulfinylphenyl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one
SMILESCc1cc(C)c(S(C)=O)cc1N1CCc2ccccc2NC1=O
InChIInChI=1S/C18H20N2O2S/c1-12-10-13(2)17(23(3)22)11-16(12)20-9-8-14-6-4-5-7-15(14)19-18(20)21/h4-7,10-11H,8-9H2,1-3H3,(H,19,21)
InChIKeyFHRBILJAIKCMSK-UHFFFAOYSA-N
XLogP3.64
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(2,4-dimethyl-5-methylsulfinylphenyl)-4,5-dihydro-1H-1,3-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

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethyl-5-methylsulfinylphenyl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The IUPAC name of 3-(2,4-dimethyl-5-methylsulfinylphenyl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one (CID 142578212) is 3-(2,4-dimethyl-5-methylsulfinylphenyl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one.
What is the SMILES notation for 3-(2,4-dimethyl-5-methylsulfinylphenyl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The canonical SMILES for 3-(2,4-dimethyl-5-methylsulfinylphenyl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one is Cc1cc(C)c(S(C)=O)cc1N1CCc2ccccc2NC1=O.
What is the InChIKey of 3-(2,4-dimethyl-5-methylsulfinylphenyl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The InChIKey is FHRBILJAIKCMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-12-10-13(2)17(23(3)22)11-16(12)20-9-8-14-6-4-5-7-15(14)19-18(20)21/h4-7,10-11H,8-9H2,1-3H3,(H,19,21).
What are the key properties of 3-(2,4-dimethyl-5-methylsulfinylphenyl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
3-(2,4-dimethyl-5-methylsulfinylphenyl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one has a molecular weight of 328.44 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethyl-5-methylsulfinylphenyl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one is sourced from PubChem (CID 142578212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).