1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-(2,5-dimethoxyphenyl)propan-1-one

C20H23NO3S — CID 38041136

IUPAC1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-(2,5-dimethoxyphenyl)propan-1-one
SMILESCOc1ccc(OC)c(CCC(=O)N2CCCSc3ccccc32)c1
InChIInChI=1S/C20H23NO3S/c1-23-16-9-10-18(24-2)15(14-16)8-11-20(22)21-12-5-13-25-19-7-4-3-6-17(19)21/h3-4,6-7,9-10,14H,5,8,11-13H2,1-2H3
InChIKeyAVVOWXXBUIQVLR-UHFFFAOYSA-N
MW357.48 g/mol
LogP4.17
Rot. Bonds5

About 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-(2,5-dimethoxyphenyl)propan-1-one

1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-(2,5-dimethoxyphenyl)propan-1-one (PubChem CID 38041136) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-(2,5-dimethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-(2,5-dimethoxyphenyl)propan-1-one
PubChem CID38041136
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-(2,5-dimethoxyphenyl)propan-1-one
SMILESCOc1ccc(OC)c(CCC(=O)N2CCCSc3ccccc32)c1
InChIInChI=1S/C20H23NO3S/c1-23-16-9-10-18(24-2)15(14-16)8-11-20(22)21-12-5-13-25-19-7-4-3-6-17(19)21/h3-4,6-7,9-10,14H,5,8,11-13H2,1-2H3
InChIKeyAVVOWXXBUIQVLR-UHFFFAOYSA-N
XLogP4.17
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-(2,5-dimethoxyphenyl)propan-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-(2,5-dimethoxyphenyl)propan-1-one?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-(2,5-dimethoxyphenyl)propan-1-one (CID 38041136) is 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-(2,5-dimethoxyphenyl)propan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-(2,5-dimethoxyphenyl)propan-1-one?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-(2,5-dimethoxyphenyl)propan-1-one is COc1ccc(OC)c(CCC(=O)N2CCCSc3ccccc32)c1.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-(2,5-dimethoxyphenyl)propan-1-one?
The InChIKey is AVVOWXXBUIQVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-23-16-9-10-18(24-2)15(14-16)8-11-20(22)21-12-5-13-25-19-7-4-3-6-17(19)21/h3-4,6-7,9-10,14H,5,8,11-13H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-(2,5-dimethoxyphenyl)propan-1-one?
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-(2,5-dimethoxyphenyl)propan-1-one has a molecular weight of 357.48 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-(2,5-dimethoxyphenyl)propan-1-one is sourced from PubChem (CID 38041136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).