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

C19H14ClNOS — CID 3122784

IUPAC2-(4-chlorophenyl)-4-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepine
SMILESClc1ccc(C2CC(c3ccco3)=Nc3ccccc3S2)cc1
InChIInChI=1S/C19H14ClNOS/c20-14-9-7-13(8-10-14)19-12-16(17-5-3-11-22-17)21-15-4-1-2-6-18(15)23-19/h1-11,19H,12H2
InChIKeyCQRCHVILXSKUJO-UHFFFAOYSA-N
MW339.85 g/mol
LogP6.29
Rot. Bonds2

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

2-(4-chlorophenyl)-4-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepine (PubChem CID 3122784) has the molecular formula C19H14ClNOS and a molecular weight of 339.85 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepine
PubChem CID3122784
Molecular FormulaC19H14ClNOS
Molecular Weight339.85 g/mol
Exact Mass339.05
IUPAC Name2-(4-chlorophenyl)-4-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepine
SMILESClc1ccc(C2CC(c3ccco3)=Nc3ccccc3S2)cc1
InChIInChI=1S/C19H14ClNOS/c20-14-9-7-13(8-10-14)19-12-16(17-5-3-11-22-17)21-15-4-1-2-6-18(15)23-19/h1-11,19H,12H2
InChIKeyCQRCHVILXSKUJO-UHFFFAOYSA-N
XLogP6.29
TPSA25.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.85
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(4-chlorophenyl)-4-(furan-2-yl)-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-chlorophenyl)-4-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepine?
The IUPAC name of 2-(4-chlorophenyl)-4-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepine (CID 3122784) is 2-(4-chlorophenyl)-4-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepine.
What is the SMILES notation for 2-(4-chlorophenyl)-4-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepine?
The canonical SMILES for 2-(4-chlorophenyl)-4-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepine is Clc1ccc(C2CC(c3ccco3)=Nc3ccccc3S2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-4-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepine?
The InChIKey is CQRCHVILXSKUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClNOS/c20-14-9-7-13(8-10-14)19-12-16(17-5-3-11-22-17)21-15-4-1-2-6-18(15)23-19/h1-11,19H,12H2.
What are the key properties of 2-(4-chlorophenyl)-4-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepine?
2-(4-chlorophenyl)-4-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepine has a molecular weight of 339.85 g/mol, XLogP of 6.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepine is sourced from PubChem (CID 3122784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).