2-(3,4-dimethoxyphenyl)-8-methyl-4-thiophen-2-yl-2,5-dihydro-1,5-benzothiazepine

C22H21NO2S2 — CID 24894293

IUPAC2-(3,4-dimethoxyphenyl)-8-methyl-4-thiophen-2-yl-2,5-dihydro-1,5-benzothiazepine
SMILESCOc1ccc(C2C=C(c3cccs3)Nc3ccc(C)cc3S2)cc1OC
InChIInChI=1S/C22H21NO2S2/c1-14-6-8-16-22(11-14)27-21(13-17(23-16)20-5-4-10-26-20)15-7-9-18(24-2)19(12-15)25-3/h4-13,21,23H,1-3H3
InChIKeyLOLDHPWQIKYBEW-UHFFFAOYSA-N
MW395.55 g/mol
LogP6.37
Rot. Bonds4

About 2-(3,4-dimethoxyphenyl)-8-methyl-4-thiophen-2-yl-2,5-dihydro-1,5-benzothiazepine

2-(3,4-dimethoxyphenyl)-8-methyl-4-thiophen-2-yl-2,5-dihydro-1,5-benzothiazepine (PubChem CID 24894293) has the molecular formula C22H21NO2S2 and a molecular weight of 395.55 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-8-methyl-4-thiophen-2-yl-2,5-dihydro-1,5-benzothiazepine.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-8-methyl-4-thiophen-2-yl-2,5-dihydro-1,5-benzothiazepine
PubChem CID24894293
Molecular FormulaC22H21NO2S2
Molecular Weight395.55 g/mol
Exact Mass395.10
IUPAC Name2-(3,4-dimethoxyphenyl)-8-methyl-4-thiophen-2-yl-2,5-dihydro-1,5-benzothiazepine
SMILESCOc1ccc(C2C=C(c3cccs3)Nc3ccc(C)cc3S2)cc1OC
InChIInChI=1S/C22H21NO2S2/c1-14-6-8-16-22(11-14)27-21(13-17(23-16)20-5-4-10-26-20)15-7-9-18(24-2)19(12-15)25-3/h4-13,21,23H,1-3H3
InChIKeyLOLDHPWQIKYBEW-UHFFFAOYSA-N
XLogP6.37
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.55
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(3,4-dimethoxyphenyl)-8-methyl-4-thiophen-2-yl-2,5-dihydro-1,5-benzothiazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(3,4-dimethoxyphenyl)-4-phenyl-3,6-dihydro-1,3-thiazine-2-thione
CID 2725888
2-(2-fluorophenyl)-4-thiophen-2-yl-2,5-dihydro-1,5-benzothiazepine
CID 4120623
2-(2,4-dichlorophenyl)-4-thiophen-2-yl-2,5-dihydro-1,5-benzothiazepine
CID 4120488
3-(3-bromo-4-methoxyphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole
CID 62732639
[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2662609
[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 3-aminopyrazine-2-carboxylate
CID 2642390
[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 16512123
3-(2-fluoro-6-methoxyphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole
CID 65432489
9-(3,4-dimethoxyphenyl)-6,6-dimethyl-2-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135798878
2-(4,8-dimethoxy-5-thiophen-2-ylnaphthalen-1-yl)thiophene
CID 22996753
2-methoxy-4-methyl-N-(thiophen-2-ylmethyl)aniline
CID 60932472
diethyl 4-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 34257471

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-8-methyl-4-thiophen-2-yl-2,5-dihydro-1,5-benzothiazepine?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-8-methyl-4-thiophen-2-yl-2,5-dihydro-1,5-benzothiazepine (CID 24894293) is 2-(3,4-dimethoxyphenyl)-8-methyl-4-thiophen-2-yl-2,5-dihydro-1,5-benzothiazepine.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-8-methyl-4-thiophen-2-yl-2,5-dihydro-1,5-benzothiazepine?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-8-methyl-4-thiophen-2-yl-2,5-dihydro-1,5-benzothiazepine is COc1ccc(C2C=C(c3cccs3)Nc3ccc(C)cc3S2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-8-methyl-4-thiophen-2-yl-2,5-dihydro-1,5-benzothiazepine?
The InChIKey is LOLDHPWQIKYBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO2S2/c1-14-6-8-16-22(11-14)27-21(13-17(23-16)20-5-4-10-26-20)15-7-9-18(24-2)19(12-15)25-3/h4-13,21,23H,1-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-8-methyl-4-thiophen-2-yl-2,5-dihydro-1,5-benzothiazepine?
2-(3,4-dimethoxyphenyl)-8-methyl-4-thiophen-2-yl-2,5-dihydro-1,5-benzothiazepine has a molecular weight of 395.55 g/mol, XLogP of 6.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-8-methyl-4-thiophen-2-yl-2,5-dihydro-1,5-benzothiazepine is sourced from PubChem (CID 24894293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).