1-[6-(4-chlorophenyl)benzo[b][1,4]benzothiazepin-3-yl]butan-1-one

C23H18ClNOS — CID 42617998

IUPAC1-[6-(4-chlorophenyl)benzo[b][1,4]benzothiazepin-3-yl]butan-1-one
SMILESCCCC(=O)c1ccc2c(c1)N=C(c1ccc(Cl)cc1)c1ccccc1S2
InChIInChI=1S/C23H18ClNOS/c1-2-5-20(26)16-10-13-22-19(14-16)25-23(15-8-11-17(24)12-9-15)18-6-3-4-7-21(18)27-22/h3-4,6-14H,2,5H2,1H3
InChIKeyLDNGKGGRFWIORK-UHFFFAOYSA-N
MW391.92 g/mol
LogP6.96
Rot. Bonds4

About 1-[6-(4-chlorophenyl)benzo[b][1,4]benzothiazepin-3-yl]butan-1-one

1-[6-(4-chlorophenyl)benzo[b][1,4]benzothiazepin-3-yl]butan-1-one (PubChem CID 42617998) has the molecular formula C23H18ClNOS and a molecular weight of 391.92 g/mol. Its IUPAC name is 1-[6-(4-chlorophenyl)benzo[b][1,4]benzothiazepin-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[6-(4-chlorophenyl)benzo[b][1,4]benzothiazepin-3-yl]butan-1-one
PubChem CID42617998
Molecular FormulaC23H18ClNOS
Molecular Weight391.92 g/mol
Exact Mass391.08
IUPAC Name1-[6-(4-chlorophenyl)benzo[b][1,4]benzothiazepin-3-yl]butan-1-one
SMILESCCCC(=O)c1ccc2c(c1)N=C(c1ccc(Cl)cc1)c1ccccc1S2
InChIInChI=1S/C23H18ClNOS/c1-2-5-20(26)16-10-13-22-19(14-16)25-23(15-8-11-17(24)12-9-15)18-6-3-4-7-21(18)27-22/h3-4,6-14H,2,5H2,1H3
InChIKeyLDNGKGGRFWIORK-UHFFFAOYSA-N
XLogP6.96
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.92
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Dibenzothiazepine, 12e
CID 16049170
Dibenzothiazepine, 12g
CID 42617996
6-(3-chlorophenyl)-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 44591626
11-(4-Chlorophenyl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
CID 3106303
N-[2-(4-Chlorophenyl)ethyl]-2,11-dimethyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 15990568
N-(2-Chlorobenzyl)-11-ethyl-2-methyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 16034285
10a-(4-Chlorophenyl)indeno[2,1-b][1,4]benzothiazin-11-one
CID 60165547
N-Benzyl-2-chloro-N,11-dimethyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 6621698
(Z)-N-Butyl-11-(4-chlorophenyl)-3-fluorodibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 16224681
6-(4-chloro-3-fluorophenyl)-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 42640906
6-(4-chlorophenyl)-N'-(2,2,2-trifluoroethyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide
CID 42640910
6-(4-chloro-2-fluorophenyl)-N-(2-fluoroethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 42641471

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-chlorophenyl)benzo[b][1,4]benzothiazepin-3-yl]butan-1-one?
The IUPAC name of 1-[6-(4-chlorophenyl)benzo[b][1,4]benzothiazepin-3-yl]butan-1-one (CID 42617998) is 1-[6-(4-chlorophenyl)benzo[b][1,4]benzothiazepin-3-yl]butan-1-one.
What is the SMILES notation for 1-[6-(4-chlorophenyl)benzo[b][1,4]benzothiazepin-3-yl]butan-1-one?
The canonical SMILES for 1-[6-(4-chlorophenyl)benzo[b][1,4]benzothiazepin-3-yl]butan-1-one is CCCC(=O)c1ccc2c(c1)N=C(c1ccc(Cl)cc1)c1ccccc1S2.
What is the InChIKey of 1-[6-(4-chlorophenyl)benzo[b][1,4]benzothiazepin-3-yl]butan-1-one?
The InChIKey is LDNGKGGRFWIORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClNOS/c1-2-5-20(26)16-10-13-22-19(14-16)25-23(15-8-11-17(24)12-9-15)18-6-3-4-7-21(18)27-22/h3-4,6-14H,2,5H2,1H3.
What are the key properties of 1-[6-(4-chlorophenyl)benzo[b][1,4]benzothiazepin-3-yl]butan-1-one?
1-[6-(4-chlorophenyl)benzo[b][1,4]benzothiazepin-3-yl]butan-1-one has a molecular weight of 391.92 g/mol, XLogP of 6.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-chlorophenyl)benzo[b][1,4]benzothiazepin-3-yl]butan-1-one is sourced from PubChem (CID 42617998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).