7-chloro-5-(2-methoxyphenyl)-1,5-dihydropyrido[2,3-e][1,4]thiazepin-2-one

C15H13ClN2O2S — CID 127042798

IUPAC7-chloro-5-(2-methoxyphenyl)-1,5-dihydropyrido[2,3-e][1,4]thiazepin-2-one
SMILESCOc1ccccc1C1SCC(=O)Nc2ncc(Cl)cc21
InChIInChI=1S/C15H13ClN2O2S/c1-20-12-5-3-2-4-10(12)14-11-6-9(16)7-17-15(11)18-13(19)8-21-14/h2-7,14H,8H2,1H3,(H,17,18,19)
InChIKeyUWAKJGPLANEZKX-UHFFFAOYSA-N
MW320.80 g/mol
LogP3.52
Rot. Bonds2

About 7-chloro-5-(2-methoxyphenyl)-1,5-dihydropyrido[2,3-e][1,4]thiazepin-2-one

7-chloro-5-(2-methoxyphenyl)-1,5-dihydropyrido[2,3-e][1,4]thiazepin-2-one (PubChem CID 127042798) has the molecular formula C15H13ClN2O2S and a molecular weight of 320.80 g/mol. Its IUPAC name is 7-chloro-5-(2-methoxyphenyl)-1,5-dihydropyrido[2,3-e][1,4]thiazepin-2-one.

Molecular Properties

Compound Name7-chloro-5-(2-methoxyphenyl)-1,5-dihydropyrido[2,3-e][1,4]thiazepin-2-one
PubChem CID127042798
Molecular FormulaC15H13ClN2O2S
Molecular Weight320.80 g/mol
Exact Mass320.04
IUPAC Name7-chloro-5-(2-methoxyphenyl)-1,5-dihydropyrido[2,3-e][1,4]thiazepin-2-one
SMILESCOc1ccccc1C1SCC(=O)Nc2ncc(Cl)cc21
InChIInChI=1S/C15H13ClN2O2S/c1-20-12-5-3-2-4-10(12)14-11-6-9(16)7-17-15(11)18-13(19)8-21-14/h2-7,14H,8H2,1H3,(H,17,18,19)
InChIKeyUWAKJGPLANEZKX-UHFFFAOYSA-N
XLogP3.52
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-chloro-5-(2-methoxyphenyl)-1,5-dihydropyrido[2,3-e][1,4]thiazepin-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 7-chloro-5-(2-methoxyphenyl)-1,5-dihydropyrido[2,3-e][1,4]thiazepin-2-one?
The IUPAC name of 7-chloro-5-(2-methoxyphenyl)-1,5-dihydropyrido[2,3-e][1,4]thiazepin-2-one (CID 127042798) is 7-chloro-5-(2-methoxyphenyl)-1,5-dihydropyrido[2,3-e][1,4]thiazepin-2-one.
What is the SMILES notation for 7-chloro-5-(2-methoxyphenyl)-1,5-dihydropyrido[2,3-e][1,4]thiazepin-2-one?
The canonical SMILES for 7-chloro-5-(2-methoxyphenyl)-1,5-dihydropyrido[2,3-e][1,4]thiazepin-2-one is COc1ccccc1C1SCC(=O)Nc2ncc(Cl)cc21.
What is the InChIKey of 7-chloro-5-(2-methoxyphenyl)-1,5-dihydropyrido[2,3-e][1,4]thiazepin-2-one?
The InChIKey is UWAKJGPLANEZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O2S/c1-20-12-5-3-2-4-10(12)14-11-6-9(16)7-17-15(11)18-13(19)8-21-14/h2-7,14H,8H2,1H3,(H,17,18,19).
What are the key properties of 7-chloro-5-(2-methoxyphenyl)-1,5-dihydropyrido[2,3-e][1,4]thiazepin-2-one?
7-chloro-5-(2-methoxyphenyl)-1,5-dihydropyrido[2,3-e][1,4]thiazepin-2-one has a molecular weight of 320.80 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(2-methoxyphenyl)-1,5-dihydropyrido[2,3-e][1,4]thiazepin-2-one is sourced from PubChem (CID 127042798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).