5-[(4-methylsulfanylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one

C26H27NO4S2 — CID 45202074

IUPAC5-[(4-methylsulfanylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCOc1cc(C2CC(=O)N(Cc3ccc(SC)cc3)c3ccccc3S2)cc(OC)c1OC
InChIInChI=1S/C26H27NO4S2/c1-29-21-13-18(14-22(30-2)26(21)31-3)24-15-25(28)27(20-7-5-6-8-23(20)33-24)16-17-9-11-19(32-4)12-10-17/h5-14,24H,15-16H2,1-4H3
InChIKeyBELFMMYHAMGSNF-UHFFFAOYSA-N
MW481.64 g/mol
LogP6.20
Rot. Bonds7

About 5-[(4-methylsulfanylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one

5-[(4-methylsulfanylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 45202074) has the molecular formula C26H27NO4S2 and a molecular weight of 481.64 g/mol. Its IUPAC name is 5-[(4-methylsulfanylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name5-[(4-methylsulfanylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
PubChem CID45202074
Molecular FormulaC26H27NO4S2
Molecular Weight481.64 g/mol
Exact Mass481.14
IUPAC Name5-[(4-methylsulfanylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCOc1cc(C2CC(=O)N(Cc3ccc(SC)cc3)c3ccccc3S2)cc(OC)c1OC
InChIInChI=1S/C26H27NO4S2/c1-29-21-13-18(14-22(30-2)26(21)31-3)24-15-25(28)27(20-7-5-6-8-23(20)33-24)16-17-9-11-19(32-4)12-10-17/h5-14,24H,15-16H2,1-4H3
InChIKeyBELFMMYHAMGSNF-UHFFFAOYSA-N
XLogP6.20
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[(4-methylsulfanylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one with MolForge

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Related Compounds

2-[(2R)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-phenylacetamide
CID 41060553
2-[(2R)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(2-phenylethyl)acetamide
CID 92524494
N-(4-chlorophenyl)-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 20878250
N-(4-butylphenyl)-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 43953692
N-(3,4-dimethoxyphenyl)-2-[(2R)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 98142818
N-(3-chloro-4-methylphenyl)-2-[(2S)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 27536524
N-(5-methyl-1,2-oxazol-3-yl)-2-[(2S)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 41060555
N-(4-ethoxyphenyl)-2-[(2R)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 27652826
5-[(3-fluorophenyl)methyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one
CID 20878146
2-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one
CID 43953815
2-(2-methoxyphenyl)-5-(quinolin-7-ylmethyl)-2,3-dihydro-1,5-benzothiazepin-4-one
CID 45221558
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 43953679

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylsulfanylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of 5-[(4-methylsulfanylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one (CID 45202074) is 5-[(4-methylsulfanylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for 5-[(4-methylsulfanylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for 5-[(4-methylsulfanylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one is COc1cc(C2CC(=O)N(Cc3ccc(SC)cc3)c3ccccc3S2)cc(OC)c1OC.
What is the InChIKey of 5-[(4-methylsulfanylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is BELFMMYHAMGSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO4S2/c1-29-21-13-18(14-22(30-2)26(21)31-3)24-15-25(28)27(20-7-5-6-8-23(20)33-24)16-17-9-11-19(32-4)12-10-17/h5-14,24H,15-16H2,1-4H3.
What are the key properties of 5-[(4-methylsulfanylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one?
5-[(4-methylsulfanylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 481.64 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylsulfanylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 45202074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).