2-(2-chlorophenyl)-4-(4-chlorophenyl)-8-methyl-2,5-dihydro-1,5-benzothiazepine

C22H17Cl2NS — CID 25146455

IUPAC2-(2-chlorophenyl)-4-(4-chlorophenyl)-8-methyl-2,5-dihydro-1,5-benzothiazepine
SMILESCc1ccc2c(c1)SC(c1ccccc1Cl)C=C(c1ccc(Cl)cc1)N2
InChIInChI=1S/C22H17Cl2NS/c1-14-6-11-19-22(12-14)26-21(17-4-2-3-5-18(17)24)13-20(25-19)15-7-9-16(23)10-8-15/h2-13,21,25H,1H3
InChIKeyCCDRPXJXCPCRKE-UHFFFAOYSA-N
MW398.36 g/mol
LogP7.60
Rot. Bonds2

About 2-(2-chlorophenyl)-4-(4-chlorophenyl)-8-methyl-2,5-dihydro-1,5-benzothiazepine

2-(2-chlorophenyl)-4-(4-chlorophenyl)-8-methyl-2,5-dihydro-1,5-benzothiazepine (PubChem CID 25146455) has the molecular formula C22H17Cl2NS and a molecular weight of 398.36 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-4-(4-chlorophenyl)-8-methyl-2,5-dihydro-1,5-benzothiazepine.

Molecular Properties

Compound Name2-(2-chlorophenyl)-4-(4-chlorophenyl)-8-methyl-2,5-dihydro-1,5-benzothiazepine
PubChem CID25146455
Molecular FormulaC22H17Cl2NS
Molecular Weight398.36 g/mol
Exact Mass397.05
IUPAC Name2-(2-chlorophenyl)-4-(4-chlorophenyl)-8-methyl-2,5-dihydro-1,5-benzothiazepine
SMILESCc1ccc2c(c1)SC(c1ccccc1Cl)C=C(c1ccc(Cl)cc1)N2
InChIInChI=1S/C22H17Cl2NS/c1-14-6-11-19-22(12-14)26-21(17-4-2-3-5-18(17)24)13-20(25-19)15-7-9-16(23)10-8-15/h2-13,21,25H,1H3
InChIKeyCCDRPXJXCPCRKE-UHFFFAOYSA-N
XLogP7.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.36
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,4-dichlorophenyl)-4-thiophen-2-yl-2,5-dihydro-1,5-benzothiazepine
CID 4120488
(6S)-6-(2-chlorophenyl)-4-(4-methylphenyl)-6H-1,3-thiazin-2-amine
CID 7912962
4-(4-chlorophenyl)-6-phenyl-3,6-dihydro-1,3-thiazine-2-thione
CID 3275490
8-ethoxy-4-(4-fluorophenyl)-2-phenyl-2,5-dihydro-1,5-benzothiazepine
CID 10738363
3-(7-methylthianthren-2-yl)-10H-phenothiazine
CID 175624592
(4R)-4-(2-chlorophenyl)-6-methyl-3,4-dihydro-1H-quinolin-2-one
CID 878755
2-(3,4-dimethoxyphenyl)-8-methyl-4-thiophen-2-yl-2,5-dihydro-1,5-benzothiazepine
CID 24894293
2-[6-(4-chlorophenyl)-2-(4-methylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenol
CID 4660351
5-(4-chlorophenyl)-7-(3-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 4074380
4-[8-methoxy-4-(4-methoxyphenyl)-2,5-dihydro-1,5-benzothiazepin-2-yl]-N,N-dimethylaniline
CID 2751697
4-(2,4-dichlorophenyl)-2-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 3357002
2,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazine
CID 84618469

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-4-(4-chlorophenyl)-8-methyl-2,5-dihydro-1,5-benzothiazepine?
The IUPAC name of 2-(2-chlorophenyl)-4-(4-chlorophenyl)-8-methyl-2,5-dihydro-1,5-benzothiazepine (CID 25146455) is 2-(2-chlorophenyl)-4-(4-chlorophenyl)-8-methyl-2,5-dihydro-1,5-benzothiazepine.
What is the SMILES notation for 2-(2-chlorophenyl)-4-(4-chlorophenyl)-8-methyl-2,5-dihydro-1,5-benzothiazepine?
The canonical SMILES for 2-(2-chlorophenyl)-4-(4-chlorophenyl)-8-methyl-2,5-dihydro-1,5-benzothiazepine is Cc1ccc2c(c1)SC(c1ccccc1Cl)C=C(c1ccc(Cl)cc1)N2.
What is the InChIKey of 2-(2-chlorophenyl)-4-(4-chlorophenyl)-8-methyl-2,5-dihydro-1,5-benzothiazepine?
The InChIKey is CCDRPXJXCPCRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2NS/c1-14-6-11-19-22(12-14)26-21(17-4-2-3-5-18(17)24)13-20(25-19)15-7-9-16(23)10-8-15/h2-13,21,25H,1H3.
What are the key properties of 2-(2-chlorophenyl)-4-(4-chlorophenyl)-8-methyl-2,5-dihydro-1,5-benzothiazepine?
2-(2-chlorophenyl)-4-(4-chlorophenyl)-8-methyl-2,5-dihydro-1,5-benzothiazepine has a molecular weight of 398.36 g/mol, XLogP of 7.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-4-(4-chlorophenyl)-8-methyl-2,5-dihydro-1,5-benzothiazepine is sourced from PubChem (CID 25146455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).