3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-amine

C25H26ClNO2S — CID 14772343

IUPAC3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-amine
SMILESCOc1ccc(CCN(C)C2Cc3cc(Cl)ccc3Sc3ccccc32)cc1OC
InChIInChI=1S/C25H26ClNO2S/c1-27(13-12-17-8-10-22(28-2)23(14-17)29-3)21-16-18-15-19(26)9-11-24(18)30-25-7-5-4-6-20(21)25/h4-11,14-15,21H,12-13,16H2,1-3H3
InChIKeyUAICRBQQFGDXAR-UHFFFAOYSA-N
MW440.01 g/mol
LogP6.28
Rot. Bonds6

About 3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-amine

3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-amine (PubChem CID 14772343) has the molecular formula C25H26ClNO2S and a molecular weight of 440.01 g/mol. Its IUPAC name is 3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-amine.

Molecular Properties

Compound Name3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-amine
PubChem CID14772343
Molecular FormulaC25H26ClNO2S
Molecular Weight440.01 g/mol
Exact Mass439.14
IUPAC Name3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-amine
SMILESCOc1ccc(CCN(C)C2Cc3cc(Cl)ccc3Sc3ccccc32)cc1OC
InChIInChI=1S/C25H26ClNO2S/c1-27(13-12-17-8-10-22(28-2)23(14-17)29-3)21-16-18-15-19(26)9-11-24(18)30-25-7-5-4-6-20(21)25/h4-11,14-15,21H,12-13,16H2,1-3H3
InChIKeyUAICRBQQFGDXAR-UHFFFAOYSA-N
XLogP6.28
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.01
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}

Analyze 3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-amine 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 3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-amine?
The IUPAC name of 3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-amine (CID 14772343) is 3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-amine.
What is the SMILES notation for 3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-amine?
The canonical SMILES for 3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-amine is COc1ccc(CCN(C)C2Cc3cc(Cl)ccc3Sc3ccccc32)cc1OC.
What is the InChIKey of 3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-amine?
The InChIKey is UAICRBQQFGDXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO2S/c1-27(13-12-17-8-10-22(28-2)23(14-17)29-3)21-16-18-15-19(26)9-11-24(18)30-25-7-5-4-6-20(21)25/h4-11,14-15,21H,12-13,16H2,1-3H3.
What are the key properties of 3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-amine?
3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-amine has a molecular weight of 440.01 g/mol, XLogP of 6.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-amine is sourced from PubChem (CID 14772343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).