7-methylsulfinyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C16H14N2O2S — CID 12946588

IUPAC7-methylsulfinyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCS(=O)c1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2
InChIInChI=1S/C16H14N2O2S/c1-21(20)12-7-8-14-13(9-12)16(17-10-15(19)18-14)11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,18,19)
InChIKeyPSRFZVMHJDITLA-UHFFFAOYSA-N
MW298.37 g/mol
LogP2.21
Rot. Bonds2

About 7-methylsulfinyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

7-methylsulfinyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 12946588) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 7-methylsulfinyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-methylsulfinyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID12946588
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name7-methylsulfinyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCS(=O)c1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2
InChIInChI=1S/C16H14N2O2S/c1-21(20)12-7-8-14-13(9-12)16(17-10-15(19)18-14)11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,18,19)
InChIKeyPSRFZVMHJDITLA-UHFFFAOYSA-N
XLogP2.21
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-methylsulfinyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 7-methylsulfinyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 12946588) is 7-methylsulfinyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-methylsulfinyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-methylsulfinyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is CS(=O)c1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2.
What is the InChIKey of 7-methylsulfinyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is PSRFZVMHJDITLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-21(20)12-7-8-14-13(9-12)16(17-10-15(19)18-14)11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,18,19).
What are the key properties of 7-methylsulfinyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
7-methylsulfinyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 298.37 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylsulfinyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 12946588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).