4-chloro-2-[2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methylphenol

C24H22ClNO3S — CID 135905701

IUPAC4-chloro-2-[2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methylphenol
SMILESCOc1ccc(C2CC(c3cc(Cl)c(C)cc3O)=Nc3ccccc3S2)cc1OC
InChIInChI=1S/C24H22ClNO3S/c1-14-10-20(27)16(12-17(14)25)19-13-24(30-23-7-5-4-6-18(23)26-19)15-8-9-21(28-2)22(11-15)29-3/h4-12,24,27H,13H2,1-3H3
InChIKeyZJTMMXCXXVMGSF-UHFFFAOYSA-N
MW439.96 g/mol
LogP6.73
Rot. Bonds4

About 4-chloro-2-[2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methylphenol

4-chloro-2-[2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methylphenol (PubChem CID 135905701) has the molecular formula C24H22ClNO3S and a molecular weight of 439.96 g/mol. Its IUPAC name is 4-chloro-2-[2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methylphenol.

Molecular Properties

Compound Name4-chloro-2-[2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methylphenol
PubChem CID135905701
Molecular FormulaC24H22ClNO3S
Molecular Weight439.96 g/mol
Exact Mass439.10
IUPAC Name4-chloro-2-[2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methylphenol
SMILESCOc1ccc(C2CC(c3cc(Cl)c(C)cc3O)=Nc3ccccc3S2)cc1OC
InChIInChI=1S/C24H22ClNO3S/c1-14-10-20(27)16(12-17(14)25)19-13-24(30-23-7-5-4-6-18(23)26-19)15-8-9-21(28-2)22(11-15)29-3/h4-12,24,27H,13H2,1-3H3
InChIKeyZJTMMXCXXVMGSF-UHFFFAOYSA-N
XLogP6.73
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.96
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methoxyphenol
CID 2728681
2-[(2S)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methoxyphenol
CID 135748153
4-chloro-2-[2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methylphenol
CID 135905686
4-chloro-2-(9-methoxy-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)-5-methylphenol
CID 135509718
(2R)-2-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine
CID 1185816
5-[(2S)-4-(2-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-2-yl]-2-methoxyphenol
CID 135748151
4-(5-chloro-2-hydroxy-4-methylphenyl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-7-ol
CID 135533276
2-(4-methoxy-3-methylphenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine
CID 58494578
5-[(2R)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
CID 136879682
6-hydroxy-5-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 136836350
4-hydroxy-3-[(2R)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one
CID 135688491
7-hydroxy-8-[2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-methylchromen-2-one
CID 135847547

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methylphenol?
The IUPAC name of 4-chloro-2-[2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methylphenol (CID 135905701) is 4-chloro-2-[2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methylphenol.
What is the SMILES notation for 4-chloro-2-[2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methylphenol?
The canonical SMILES for 4-chloro-2-[2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methylphenol is COc1ccc(C2CC(c3cc(Cl)c(C)cc3O)=Nc3ccccc3S2)cc1OC.
What is the InChIKey of 4-chloro-2-[2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methylphenol?
The InChIKey is ZJTMMXCXXVMGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClNO3S/c1-14-10-20(27)16(12-17(14)25)19-13-24(30-23-7-5-4-6-18(23)26-19)15-8-9-21(28-2)22(11-15)29-3/h4-12,24,27H,13H2,1-3H3.
What are the key properties of 4-chloro-2-[2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methylphenol?
4-chloro-2-[2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methylphenol has a molecular weight of 439.96 g/mol, XLogP of 6.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methylphenol is sourced from PubChem (CID 135905701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).