9-chloro-2-(methylsulfanylmethyl)-6,11-dihydropyrido[3,2-c][1,5]benzodiazepin-5-one

C14H12ClN3OS — CID 70367563

IUPAC9-chloro-2-(methylsulfanylmethyl)-6,11-dihydropyrido[3,2-c][1,5]benzodiazepin-5-one
SMILESCSCc1ccc2c(n1)Nc1cc(Cl)ccc1NC2=O
InChIInChI=1S/C14H12ClN3OS/c1-20-7-9-3-4-10-13(16-9)17-12-6-8(15)2-5-11(12)18-14(10)19/h2-6H,7H2,1H3,(H,16,17)(H,18,19)
InChIKeyFTXVEGQAHHGRGL-UHFFFAOYSA-N
MW305.79 g/mol
LogP3.91
Rot. Bonds2

About 9-chloro-2-(methylsulfanylmethyl)-6,11-dihydropyrido[3,2-c][1,5]benzodiazepin-5-one

9-chloro-2-(methylsulfanylmethyl)-6,11-dihydropyrido[3,2-c][1,5]benzodiazepin-5-one (PubChem CID 70367563) has the molecular formula C14H12ClN3OS and a molecular weight of 305.79 g/mol. Its IUPAC name is 9-chloro-2-(methylsulfanylmethyl)-6,11-dihydropyrido[3,2-c][1,5]benzodiazepin-5-one.

Molecular Properties

Compound Name9-chloro-2-(methylsulfanylmethyl)-6,11-dihydropyrido[3,2-c][1,5]benzodiazepin-5-one
PubChem CID70367563
Molecular FormulaC14H12ClN3OS
Molecular Weight305.79 g/mol
Exact Mass305.04
IUPAC Name9-chloro-2-(methylsulfanylmethyl)-6,11-dihydropyrido[3,2-c][1,5]benzodiazepin-5-one
SMILESCSCc1ccc2c(n1)Nc1cc(Cl)ccc1NC2=O
InChIInChI=1S/C14H12ClN3OS/c1-20-7-9-3-4-10-13(16-9)17-12-6-8(15)2-5-11(12)18-14(10)19/h2-6H,7H2,1H3,(H,16,17)(H,18,19)
InChIKeyFTXVEGQAHHGRGL-UHFFFAOYSA-N
XLogP3.91
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-2-(methylsulfanylmethyl)-6,11-dihydropyrido[3,2-c][1,5]benzodiazepin-5-one?
The IUPAC name of 9-chloro-2-(methylsulfanylmethyl)-6,11-dihydropyrido[3,2-c][1,5]benzodiazepin-5-one (CID 70367563) is 9-chloro-2-(methylsulfanylmethyl)-6,11-dihydropyrido[3,2-c][1,5]benzodiazepin-5-one.
What is the SMILES notation for 9-chloro-2-(methylsulfanylmethyl)-6,11-dihydropyrido[3,2-c][1,5]benzodiazepin-5-one?
The canonical SMILES for 9-chloro-2-(methylsulfanylmethyl)-6,11-dihydropyrido[3,2-c][1,5]benzodiazepin-5-one is CSCc1ccc2c(n1)Nc1cc(Cl)ccc1NC2=O.
What is the InChIKey of 9-chloro-2-(methylsulfanylmethyl)-6,11-dihydropyrido[3,2-c][1,5]benzodiazepin-5-one?
The InChIKey is FTXVEGQAHHGRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3OS/c1-20-7-9-3-4-10-13(16-9)17-12-6-8(15)2-5-11(12)18-14(10)19/h2-6H,7H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 9-chloro-2-(methylsulfanylmethyl)-6,11-dihydropyrido[3,2-c][1,5]benzodiazepin-5-one?
9-chloro-2-(methylsulfanylmethyl)-6,11-dihydropyrido[3,2-c][1,5]benzodiazepin-5-one has a molecular weight of 305.79 g/mol, XLogP of 3.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2-(methylsulfanylmethyl)-6,11-dihydropyrido[3,2-c][1,5]benzodiazepin-5-one is sourced from PubChem (CID 70367563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).