2-(3,4-dimethoxyphenyl)-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one

C18H19NO3S — CID 4145873

IUPAC2-(3,4-dimethoxyphenyl)-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCOc1ccc(C2CC(=O)N(C)c3ccccc3S2)cc1OC
InChIInChI=1S/C18H19NO3S/c1-19-13-6-4-5-7-16(13)23-17(11-18(19)20)12-8-9-14(21-2)15(10-12)22-3/h4-10,17H,11H2,1-3H3
InChIKeyZJWCOLQBMCCBOW-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.90
Rot. Bonds3

About 2-(3,4-dimethoxyphenyl)-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one

2-(3,4-dimethoxyphenyl)-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 4145873) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one
PubChem CID4145873
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name2-(3,4-dimethoxyphenyl)-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCOc1ccc(C2CC(=O)N(C)c3ccccc3S2)cc1OC
InChIInChI=1S/C18H19NO3S/c1-19-13-6-4-5-7-16(13)23-17(11-18(19)20)12-8-9-14(21-2)15(10-12)22-3/h4-10,17H,11H2,1-3H3
InChIKeyZJWCOLQBMCCBOW-UHFFFAOYSA-N
XLogP3.90
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Diltiazem
CID 39186
3-(Acetyloxy)-5-(2-(dimethylamino)ethyl)-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one
CID 3076
Deacetyldiltiazem
CID 91638
L-(cis)-diltiazem
CID 198107
5-[2-(Dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
CID 11068728
KT 362
CID 6438134
Bas 09588626
CID 644738
rel-(2R,3R)-3-(Acetyloxy)-5-[2-[[2-(3,4-dimethoxyphenyl)ethyl]methylamino]ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one
CID 9872658
[(3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
CID 16759988
2-(4-acetamidophenyl)sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 2099133
2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one 1,1-dioxide
CID 3235951
2-(3,4-dimethoxyphenyl)-N-(3-methylsulfanylphenyl)acetamide
CID 4879668

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one (CID 4145873) is 2-(3,4-dimethoxyphenyl)-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one is COc1ccc(C2CC(=O)N(C)c3ccccc3S2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is ZJWCOLQBMCCBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-19-13-6-4-5-7-16(13)23-17(11-18(19)20)12-8-9-14(21-2)15(10-12)22-3/h4-10,17H,11H2,1-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one?
2-(3,4-dimethoxyphenyl)-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 329.42 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 4145873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).