N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide

C20H16ClNO2S — CID 56680186

IUPACN-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
SMILESCN(C(=O)c1cc2c(s1)-c1ccccc1OCC2)c1ccccc1Cl
InChIInChI=1S/C20H16ClNO2S/c1-22(16-8-4-3-7-15(16)21)20(23)18-12-13-10-11-24-17-9-5-2-6-14(17)19(13)25-18/h2-9,12H,10-11H2,1H3
InChIKeyGMPBOYJSGBEFIG-UHFFFAOYSA-N
MW369.87 g/mol
LogP5.28
Rot. Bonds2

About N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide

N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide (PubChem CID 56680186) has the molecular formula C20H16ClNO2S and a molecular weight of 369.87 g/mol. Its IUPAC name is N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
PubChem CID56680186
Molecular FormulaC20H16ClNO2S
Molecular Weight369.87 g/mol
Exact Mass369.06
IUPAC NameN-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
SMILESCN(C(=O)c1cc2c(s1)-c1ccccc1OCC2)c1ccccc1Cl
InChIInChI=1S/C20H16ClNO2S/c1-22(16-8-4-3-7-15(16)21)20(23)18-12-13-10-11-24-17-9-5-2-6-14(17)19(13)25-18/h2-9,12H,10-11H2,1H3
InChIKeyGMPBOYJSGBEFIG-UHFFFAOYSA-N
XLogP5.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.87
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide 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 N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide?
The IUPAC name of N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide (CID 56680186) is N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide.
What is the SMILES notation for N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide?
The canonical SMILES for N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide is CN(C(=O)c1cc2c(s1)-c1ccccc1OCC2)c1ccccc1Cl.
What is the InChIKey of N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide?
The InChIKey is GMPBOYJSGBEFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO2S/c1-22(16-8-4-3-7-15(16)21)20(23)18-12-13-10-11-24-17-9-5-2-6-14(17)19(13)25-18/h2-9,12H,10-11H2,1H3.
What are the key properties of N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide?
N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide has a molecular weight of 369.87 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide is sourced from PubChem (CID 56680186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).