4-(4-chlorophenyl)-2-(3,4,5-trimethoxyphenyl)-2,6,7,8-tetrahydro-1,5-benzothiazepine

C24H24ClNO3S — CID 91505265

IUPAC4-(4-chlorophenyl)-2-(3,4,5-trimethoxyphenyl)-2,6,7,8-tetrahydro-1,5-benzothiazepine
SMILESCOc1cc(C2C=C(c3ccc(Cl)cc3)N=C3CCCC=C3S2)cc(OC)c1OC
InChIInChI=1S/C24H24ClNO3S/c1-27-20-12-16(13-21(28-2)24(20)29-3)23-14-19(15-8-10-17(25)11-9-15)26-18-6-4-5-7-22(18)30-23/h7-14,23H,4-6H2,1-3H3
InChIKeyFHYYWEFYNJAXSB-UHFFFAOYSA-N
MW441.98 g/mol
LogP6.70
Rot. Bonds5

About 4-(4-chlorophenyl)-2-(3,4,5-trimethoxyphenyl)-2,6,7,8-tetrahydro-1,5-benzothiazepine

4-(4-chlorophenyl)-2-(3,4,5-trimethoxyphenyl)-2,6,7,8-tetrahydro-1,5-benzothiazepine (PubChem CID 91505265) has the molecular formula C24H24ClNO3S and a molecular weight of 441.98 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-(3,4,5-trimethoxyphenyl)-2,6,7,8-tetrahydro-1,5-benzothiazepine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-(3,4,5-trimethoxyphenyl)-2,6,7,8-tetrahydro-1,5-benzothiazepine
PubChem CID91505265
Molecular FormulaC24H24ClNO3S
Molecular Weight441.98 g/mol
Exact Mass441.12
IUPAC Name4-(4-chlorophenyl)-2-(3,4,5-trimethoxyphenyl)-2,6,7,8-tetrahydro-1,5-benzothiazepine
SMILESCOc1cc(C2C=C(c3ccc(Cl)cc3)N=C3CCCC=C3S2)cc(OC)c1OC
InChIInChI=1S/C24H24ClNO3S/c1-27-20-12-16(13-21(28-2)24(20)29-3)23-14-19(15-8-10-17(25)11-9-15)26-18-6-4-5-7-22(18)30-23/h7-14,23H,4-6H2,1-3H3
InChIKeyFHYYWEFYNJAXSB-UHFFFAOYSA-N
XLogP6.70
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.98
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine
CID 155816095
5-(4-chlorophenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 3525349
4-(cyclopenten-1-yl)-1-fluoro-2-methoxybenzene
CID 57475769
6-(4-chlorophenyl)-4-(4-fluorophenyl)-6H-1,3-thiazin-2-amine
CID 3604744
4-(4-chlorophenyl)-6-(4-fluorophenyl)-6H-1,3-thiazin-2-amine
CID 3740915
4-(4-chlorophenyl)-2-[(3R)-5-methyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole
CID 41087916
4,6-bis(4-methoxyphenyl)-6H-1,3-thiazin-2-amine
CID 3568687
9,10-bis(4-chlorophenyl)-2,3,6,7-tetramethoxyanthracene
CID 56602037
(2R)-3-(4-chlorophenyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one
CID 1274930
5-(4-chlorophenyl)-4-(2,3,4,5-tetramethoxyphenyl)-1,2-oxazole
CID 58178294
5-(4-chlorophenyl)-4-(3,4,5-trimethoxyphenyl)-1H-imidazol-2-amine
CID 155552377
3-[5-(4-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-phenylpyridazine
CID 127028777

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-(3,4,5-trimethoxyphenyl)-2,6,7,8-tetrahydro-1,5-benzothiazepine?
The IUPAC name of 4-(4-chlorophenyl)-2-(3,4,5-trimethoxyphenyl)-2,6,7,8-tetrahydro-1,5-benzothiazepine (CID 91505265) is 4-(4-chlorophenyl)-2-(3,4,5-trimethoxyphenyl)-2,6,7,8-tetrahydro-1,5-benzothiazepine.
What is the SMILES notation for 4-(4-chlorophenyl)-2-(3,4,5-trimethoxyphenyl)-2,6,7,8-tetrahydro-1,5-benzothiazepine?
The canonical SMILES for 4-(4-chlorophenyl)-2-(3,4,5-trimethoxyphenyl)-2,6,7,8-tetrahydro-1,5-benzothiazepine is COc1cc(C2C=C(c3ccc(Cl)cc3)N=C3CCCC=C3S2)cc(OC)c1OC.
What is the InChIKey of 4-(4-chlorophenyl)-2-(3,4,5-trimethoxyphenyl)-2,6,7,8-tetrahydro-1,5-benzothiazepine?
The InChIKey is FHYYWEFYNJAXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClNO3S/c1-27-20-12-16(13-21(28-2)24(20)29-3)23-14-19(15-8-10-17(25)11-9-15)26-18-6-4-5-7-22(18)30-23/h7-14,23H,4-6H2,1-3H3.
What are the key properties of 4-(4-chlorophenyl)-2-(3,4,5-trimethoxyphenyl)-2,6,7,8-tetrahydro-1,5-benzothiazepine?
4-(4-chlorophenyl)-2-(3,4,5-trimethoxyphenyl)-2,6,7,8-tetrahydro-1,5-benzothiazepine has a molecular weight of 441.98 g/mol, XLogP of 6.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-(3,4,5-trimethoxyphenyl)-2,6,7,8-tetrahydro-1,5-benzothiazepine is sourced from PubChem (CID 91505265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).