7-chloro-3-(2-methylsulfanylethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C18H17ClN2OS — CID 15556523

IUPAC7-chloro-3-(2-methylsulfanylethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCSCCC1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O
InChIInChI=1S/C18H17ClN2OS/c1-23-10-9-16-18(22)21-15-8-7-13(19)11-14(15)17(20-16)12-5-3-2-4-6-12/h2-8,11,16H,9-10H2,1H3,(H,21,22)
InChIKeyMQQRQSSWHIIUMR-UHFFFAOYSA-N
MW344.87 g/mol
LogP4.25
Rot. Bonds4

About 7-chloro-3-(2-methylsulfanylethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

7-chloro-3-(2-methylsulfanylethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 15556523) has the molecular formula C18H17ClN2OS and a molecular weight of 344.87 g/mol. Its IUPAC name is 7-chloro-3-(2-methylsulfanylethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-3-(2-methylsulfanylethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID15556523
Molecular FormulaC18H17ClN2OS
Molecular Weight344.87 g/mol
Exact Mass344.08
IUPAC Name7-chloro-3-(2-methylsulfanylethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCSCCC1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O
InChIInChI=1S/C18H17ClN2OS/c1-23-10-9-16-18(22)21-15-8-7-13(19)11-14(15)17(20-16)12-5-3-2-4-6-12/h2-8,11,16H,9-10H2,1H3,(H,21,22)
InChIKeyMQQRQSSWHIIUMR-UHFFFAOYSA-N
XLogP4.25
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.87
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(2-methylsulfanylethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-3-(2-methylsulfanylethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 15556523) is 7-chloro-3-(2-methylsulfanylethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-3-(2-methylsulfanylethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-3-(2-methylsulfanylethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is CSCCC1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O.
What is the InChIKey of 7-chloro-3-(2-methylsulfanylethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is MQQRQSSWHIIUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2OS/c1-23-10-9-16-18(22)21-15-8-7-13(19)11-14(15)17(20-16)12-5-3-2-4-6-12/h2-8,11,16H,9-10H2,1H3,(H,21,22).
What are the key properties of 7-chloro-3-(2-methylsulfanylethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
7-chloro-3-(2-methylsulfanylethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 344.87 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(2-methylsulfanylethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 15556523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).