2-(3,4,5-trimethoxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one

C18H19NO4S — CID 644738

IUPAC2-(3,4,5-trimethoxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESCOc1cc(C2CC(=O)Nc3ccccc3S2)cc(OC)c1OC
InChIInChI=1S/C18H19NO4S/c1-21-13-8-11(9-14(22-2)18(13)23-3)16-10-17(20)19-12-6-4-5-7-15(12)24-16/h4-9,16H,10H2,1-3H3,(H,19,20)
InChIKeyKYEZPKHKPRZCNL-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.89
Rot. Bonds4

About 2-(3,4,5-trimethoxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one

2-(3,4,5-trimethoxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one (PubChem CID 644738) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is 2-(3,4,5-trimethoxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name2-(3,4,5-trimethoxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
PubChem CID644738
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name2-(3,4,5-trimethoxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESCOc1cc(C2CC(=O)Nc3ccccc3S2)cc(OC)c1OC
InChIInChI=1S/C18H19NO4S/c1-21-13-8-11(9-14(22-2)18(13)23-3)16-10-17(20)19-12-6-4-5-7-15(12)24-16/h4-9,16H,10H2,1-3H3,(H,19,20)
InChIKeyKYEZPKHKPRZCNL-UHFFFAOYSA-N
XLogP3.89
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(E)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 6212382
2-(methylthio)-N-(3,4,5-trimethoxybenzyl)aniline
CID 784434
N-(3-methylsulfanylphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 2665652
2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one 1,1-dioxide
CID 3235951
2-(3,4-dimethoxyphenyl)-5-methyl-2,3-dihydro-1,5-benzothiazepin-4(5H)-one
CID 4145873
2-(3,4-dimethoxyphenyl)-N-(3-methylsulfanylphenyl)acetamide
CID 4879668
N-[3-(dimethylsulfamoyl)phenyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 4989645
N-(2-fluorophenyl)-2-(4-oxo-2-(3,4,5-trimethoxyphenyl)-3,4-dihydrobenzo[b][1,4]thiazepin-5(2H)-yl)acetamide
CID 16010440
5-[(3-Fluorophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one
CID 16010458
cis-(1R,2S)-N-phenyl-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxamide
CID 44582307
N-[3-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 2498594
N-(3,5-dimethylphenyl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 2683319

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,5-trimethoxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The IUPAC name of 2-(3,4,5-trimethoxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one (CID 644738) is 2-(3,4,5-trimethoxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one.
What is the SMILES notation for 2-(3,4,5-trimethoxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The canonical SMILES for 2-(3,4,5-trimethoxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one is COc1cc(C2CC(=O)Nc3ccccc3S2)cc(OC)c1OC.
What is the InChIKey of 2-(3,4,5-trimethoxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The InChIKey is KYEZPKHKPRZCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-21-13-8-11(9-14(22-2)18(13)23-3)16-10-17(20)19-12-6-4-5-7-15(12)24-16/h4-9,16H,10H2,1-3H3,(H,19,20).
What are the key properties of 2-(3,4,5-trimethoxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
2-(3,4,5-trimethoxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one has a molecular weight of 345.42 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5-trimethoxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one is sourced from PubChem (CID 644738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).