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

C24H23NO2S — CID 58494578

IUPAC2-(4-methoxy-3-methylphenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine
SMILESCOc1ccc(C2=Nc3ccccc3SC(c3ccc(OC)c(C)c3)C2)cc1
InChIInChI=1S/C24H23NO2S/c1-16-14-18(10-13-22(16)27-3)24-15-21(17-8-11-19(26-2)12-9-17)25-20-6-4-5-7-23(20)28-24/h4-14,24H,15H2,1-3H3
InChIKeyGCCAAKHKMUTNEG-UHFFFAOYSA-N
MW389.52 g/mol
LogP6.37
Rot. Bonds4

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

2-(4-methoxy-3-methylphenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine (PubChem CID 58494578) has the molecular formula C24H23NO2S and a molecular weight of 389.52 g/mol. Its IUPAC name is 2-(4-methoxy-3-methylphenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine.

Molecular Properties

Compound Name2-(4-methoxy-3-methylphenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine
PubChem CID58494578
Molecular FormulaC24H23NO2S
Molecular Weight389.52 g/mol
Exact Mass389.14
IUPAC Name2-(4-methoxy-3-methylphenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine
SMILESCOc1ccc(C2=Nc3ccccc3SC(c3ccc(OC)c(C)c3)C2)cc1
InChIInChI=1S/C24H23NO2S/c1-16-14-18(10-13-22(16)27-3)24-15-21(17-8-11-19(26-2)12-9-17)25-20-6-4-5-7-23(20)28-24/h4-14,24H,15H2,1-3H3
InChIKeyGCCAAKHKMUTNEG-UHFFFAOYSA-N
XLogP6.37
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.52
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4-methoxy-3-methylphenyl)-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-(4-methoxy-3-methylphenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine?
The IUPAC name of 2-(4-methoxy-3-methylphenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine (CID 58494578) is 2-(4-methoxy-3-methylphenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine.
What is the SMILES notation for 2-(4-methoxy-3-methylphenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine?
The canonical SMILES for 2-(4-methoxy-3-methylphenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine is COc1ccc(C2=Nc3ccccc3SC(c3ccc(OC)c(C)c3)C2)cc1.
What is the InChIKey of 2-(4-methoxy-3-methylphenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine?
The InChIKey is GCCAAKHKMUTNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO2S/c1-16-14-18(10-13-22(16)27-3)24-15-21(17-8-11-19(26-2)12-9-17)25-20-6-4-5-7-23(20)28-24/h4-14,24H,15H2,1-3H3.
What are the key properties of 2-(4-methoxy-3-methylphenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine?
2-(4-methoxy-3-methylphenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine has a molecular weight of 389.52 g/mol, XLogP of 6.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-3-methylphenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine is sourced from PubChem (CID 58494578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).