5-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid

C21H25NO6S — CID 18442590

IUPAC5-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid
SMILESCOc1ccc(CC2c3cc(OC)c(OC)cc3SCCN2C(=O)O)cc1OC
InChIInChI=1S/C21H25NO6S/c1-25-16-6-5-13(10-17(16)26-2)9-15-14-11-18(27-3)19(28-4)12-20(14)29-8-7-22(15)21(23)24/h5-6,10-12,15H,7-9H2,1-4H3,(H,23,24)
InChIKeyIEIQHNQJHZLHGW-UHFFFAOYSA-N
MW419.50 g/mol
LogP4.09
Rot. Bonds6

About 5-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid

5-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid (PubChem CID 18442590) has the molecular formula C21H25NO6S and a molecular weight of 419.50 g/mol. Its IUPAC name is 5-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid.

Molecular Properties

Compound Name5-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid
PubChem CID18442590
Molecular FormulaC21H25NO6S
Molecular Weight419.50 g/mol
Exact Mass419.14
IUPAC Name5-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid
SMILESCOc1ccc(CC2c3cc(OC)c(OC)cc3SCCN2C(=O)O)cc1OC
InChIInChI=1S/C21H25NO6S/c1-25-16-6-5-13(10-17(16)26-2)9-15-14-11-18(27-3)19(28-4)12-20(14)29-8-7-22(15)21(23)24/h5-6,10-12,15H,7-9H2,1-4H3,(H,23,24)
InChIKeyIEIQHNQJHZLHGW-UHFFFAOYSA-N
XLogP4.09
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid with MolForge

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Related Compounds

tert-butyl 5-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate
CID 69353408
1-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 10430189
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 26791544
1-[(3,4-dichlorophenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylic acid
CID 22643389
1-[(3,4-dichlorophenyl)methyl]-7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 22643301
2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanamide;oxalic acid
CID 68782866
(3-chloro-4-methylphenyl)-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 41145102
2-(3,4-dimethoxyphenyl)-1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 4048681
1-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 3100778
(3,4-dimethoxyphenyl)-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone
CID 122330579
(1R)-N-(4-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 26791551
methyl 2-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoate;oxalic acid
CID 67538077

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid?
The IUPAC name of 5-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid (CID 18442590) is 5-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid.
What is the SMILES notation for 5-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid?
The canonical SMILES for 5-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid is COc1ccc(CC2c3cc(OC)c(OC)cc3SCCN2C(=O)O)cc1OC.
What is the InChIKey of 5-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid?
The InChIKey is IEIQHNQJHZLHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6S/c1-25-16-6-5-13(10-17(16)26-2)9-15-14-11-18(27-3)19(28-4)12-20(14)29-8-7-22(15)21(23)24/h5-6,10-12,15H,7-9H2,1-4H3,(H,23,24).
What are the key properties of 5-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid?
5-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid has a molecular weight of 419.50 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid is sourced from PubChem (CID 18442590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).