1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(3,4,5-trimethoxyphenyl)ethanone

C21H25NO4S — CID 4884992

IUPAC1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(3,4,5-trimethoxyphenyl)ethanone
SMILESCOc1cc(CC(=O)N2CCC(C)Sc3ccccc32)cc(OC)c1OC
InChIInChI=1S/C21H25NO4S/c1-14-9-10-22(16-7-5-6-8-19(16)27-14)20(23)13-15-11-17(24-2)21(26-4)18(12-15)25-3/h5-8,11-12,14H,9-10,13H2,1-4H3
InChIKeyKZXDQLJOMVMYSY-UHFFFAOYSA-N
MW387.50 g/mol
LogP4.17
Rot. Bonds5

About 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(3,4,5-trimethoxyphenyl)ethanone

1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(3,4,5-trimethoxyphenyl)ethanone (PubChem CID 4884992) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(3,4,5-trimethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(3,4,5-trimethoxyphenyl)ethanone
PubChem CID4884992
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(3,4,5-trimethoxyphenyl)ethanone
SMILESCOc1cc(CC(=O)N2CCC(C)Sc3ccccc32)cc(OC)c1OC
InChIInChI=1S/C21H25NO4S/c1-14-9-10-22(16-7-5-6-8-19(16)27-14)20(23)13-15-11-17(24-2)21(26-4)18(12-15)25-3/h5-8,11-12,14H,9-10,13H2,1-4H3
InChIKeyKZXDQLJOMVMYSY-UHFFFAOYSA-N
XLogP4.17
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(3,4,5-trimethoxyphenyl)ethanone with MolForge

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Related Compounds

[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 16523905
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 7726654
2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 8687396
2-[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]amino]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 46595563
2-(2-methoxy-5-nitroanilino)-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 41038476
1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-phenoxyethanone
CID 112781425
2-(2,5-dimethylphenoxy)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 18272818
methyl 1-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 8742080
(3-methoxyphenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
CID 16573661
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 43035214
methyl 1-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8742079
2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 8587483

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(3,4,5-trimethoxyphenyl)ethanone?
The IUPAC name of 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(3,4,5-trimethoxyphenyl)ethanone (CID 4884992) is 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(3,4,5-trimethoxyphenyl)ethanone.
What is the SMILES notation for 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(3,4,5-trimethoxyphenyl)ethanone?
The canonical SMILES for 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(3,4,5-trimethoxyphenyl)ethanone is COc1cc(CC(=O)N2CCC(C)Sc3ccccc32)cc(OC)c1OC.
What is the InChIKey of 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(3,4,5-trimethoxyphenyl)ethanone?
The InChIKey is KZXDQLJOMVMYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-14-9-10-22(16-7-5-6-8-19(16)27-14)20(23)13-15-11-17(24-2)21(26-4)18(12-15)25-3/h5-8,11-12,14H,9-10,13H2,1-4H3.
What are the key properties of 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(3,4,5-trimethoxyphenyl)ethanone?
1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(3,4,5-trimethoxyphenyl)ethanone has a molecular weight of 387.50 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(3,4,5-trimethoxyphenyl)ethanone is sourced from PubChem (CID 4884992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).