2-(2-chlorophenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine

C22H18ClNOS — CID 5054806

IUPAC2-(2-chlorophenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine
SMILESCOc1ccc(C2=Nc3ccccc3SC(c3ccccc3Cl)C2)cc1
InChIInChI=1S/C22H18ClNOS/c1-25-16-12-10-15(11-13-16)20-14-22(17-6-2-3-7-18(17)23)26-21-9-5-4-8-19(21)24-20/h2-13,22H,14H2,1H3
InChIKeyFSBHZKSGQCSBBC-UHFFFAOYSA-N
MW379.91 g/mol
LogP6.71
Rot. Bonds3

About 2-(2-chlorophenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine

2-(2-chlorophenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine (PubChem CID 5054806) has the molecular formula C22H18ClNOS and a molecular weight of 379.91 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine.

Molecular Properties

Compound Name2-(2-chlorophenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine
PubChem CID5054806
Molecular FormulaC22H18ClNOS
Molecular Weight379.91 g/mol
Exact Mass379.08
IUPAC Name2-(2-chlorophenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine
SMILESCOc1ccc(C2=Nc3ccccc3SC(c3ccccc3Cl)C2)cc1
InChIInChI=1S/C22H18ClNOS/c1-25-16-12-10-15(11-13-16)20-14-22(17-6-2-3-7-18(17)23)26-21-9-5-4-8-19(21)24-20/h2-13,22H,14H2,1H3
InChIKeyFSBHZKSGQCSBBC-UHFFFAOYSA-N
XLogP6.71
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.91
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(2-chlorophenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine 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 2-(2-chlorophenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine?
The IUPAC name of 2-(2-chlorophenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine (CID 5054806) is 2-(2-chlorophenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine.
What is the SMILES notation for 2-(2-chlorophenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine?
The canonical SMILES for 2-(2-chlorophenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine is COc1ccc(C2=Nc3ccccc3SC(c3ccccc3Cl)C2)cc1.
What is the InChIKey of 2-(2-chlorophenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine?
The InChIKey is FSBHZKSGQCSBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNOS/c1-25-16-12-10-15(11-13-16)20-14-22(17-6-2-3-7-18(17)23)26-21-9-5-4-8-19(21)24-20/h2-13,22H,14H2,1H3.
What are the key properties of 2-(2-chlorophenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine?
2-(2-chlorophenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine has a molecular weight of 379.91 g/mol, XLogP of 6.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine is sourced from PubChem (CID 5054806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).