4-chloro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine

C17H17ClS — CID 70369546

IUPAC4-chloro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine
SMILESCC(C)C1c2ccccc2CSc2c(Cl)cccc21
InChIInChI=1S/C17H17ClS/c1-11(2)16-13-7-4-3-6-12(13)10-19-17-14(16)8-5-9-15(17)18/h3-9,11,16H,10H2,1-2H3
InChIKeyMKAJBFCUBPVBOD-UHFFFAOYSA-N
MW288.84 g/mol
LogP5.73
Rot. Bonds1

About 4-chloro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine

4-chloro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine (PubChem CID 70369546) has the molecular formula C17H17ClS and a molecular weight of 288.84 g/mol. Its IUPAC name is 4-chloro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine.

Molecular Properties

Compound Name4-chloro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine
PubChem CID70369546
Molecular FormulaC17H17ClS
Molecular Weight288.84 g/mol
Exact Mass288.07
IUPAC Name4-chloro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine
SMILESCC(C)C1c2ccccc2CSc2c(Cl)cccc21
InChIInChI=1S/C17H17ClS/c1-11(2)16-13-7-4-3-6-12(13)10-19-17-14(16)8-5-9-15(17)18/h3-9,11,16H,10H2,1-2H3
InChIKeyMKAJBFCUBPVBOD-UHFFFAOYSA-N
XLogP5.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.84
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-chloro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Dibenzo(b,e)thiepin-delta(sup 11(6H),gamma)propylamine, 2-chloro-N,N-dimethyl-, hydrochloride
CID 6435541
3-Chloro-2-phenylmethylthio-(1-fluoroethyl)benzene
CID 19912243
7-Chloro-2-fluoro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine
CID 70369467
7-Chloro-2-fluoro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine
CID 70820513
(11R)-7-chloro-2-fluoro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine
CID 130410722
7-Chloro-2-fluoro-11-heptan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine
CID 132124184
7-Chloro-2-fluoro-6,11-dihydrobenzo[c][1]benzothiepine
CID 134384883
7-Chloro-4-fluoro-6,11-dihydrobenzo[c][1]benzothiepine
CID 134384970
8-Chloro-4-fluoro-6,11-dihydrobenzo[c][1]benzothiepine
CID 134385609
4-Chloro-8-fluoro-6,11-dihydrobenzo[c][1]benzothiepine
CID 134484152
4-Chloro-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepine
CID 134484156
4-Chloro-10-fluoro-6,11-dihydrobenzo[c][1]benzothiepine
CID 134484192

Frequently Asked Questions

What is the IUPAC name of 4-chloro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine?
The IUPAC name of 4-chloro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine (CID 70369546) is 4-chloro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine.
What is the SMILES notation for 4-chloro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine?
The canonical SMILES for 4-chloro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine is CC(C)C1c2ccccc2CSc2c(Cl)cccc21.
What is the InChIKey of 4-chloro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine?
The InChIKey is MKAJBFCUBPVBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClS/c1-11(2)16-13-7-4-3-6-12(13)10-19-17-14(16)8-5-9-15(17)18/h3-9,11,16H,10H2,1-2H3.
What are the key properties of 4-chloro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine?
4-chloro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine has a molecular weight of 288.84 g/mol, XLogP of 5.73, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine is sourced from PubChem (CID 70369546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).