N-(3,4-dimethoxyphenyl)-2-[(2R)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide

C28H30N2O7S — CID 98142818

IUPACN-(3,4-dimethoxyphenyl)-2-[(2R)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
SMILESCOc1ccc(NC(=O)CN2C(=O)C[C@H](c3cc(OC)c(OC)c(OC)c3)Sc3ccccc32)cc1OC
InChIInChI=1S/C28H30N2O7S/c1-33-20-11-10-18(14-21(20)34-2)29-26(31)16-30-19-8-6-7-9-24(19)38-25(15-27(30)32)17-12-22(35-3)28(37-5)23(13-17)36-4/h6-14,25H,15-16H2,1-5H3,(H,29,31)/t25-/m1/s1
InChIKeyJLILRYWWYIYIER-RUZDIDTESA-N
MW538.62 g/mol
LogP4.94
Rot. Bonds9

About N-(3,4-dimethoxyphenyl)-2-[(2R)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide

N-(3,4-dimethoxyphenyl)-2-[(2R)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide (PubChem CID 98142818) has the molecular formula C28H30N2O7S and a molecular weight of 538.62 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-[(2R)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-2-[(2R)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
PubChem CID98142818
Molecular FormulaC28H30N2O7S
Molecular Weight538.62 g/mol
Exact Mass538.18
IUPAC NameN-(3,4-dimethoxyphenyl)-2-[(2R)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
SMILESCOc1ccc(NC(=O)CN2C(=O)C[C@H](c3cc(OC)c(OC)c(OC)c3)Sc3ccccc32)cc1OC
InChIInChI=1S/C28H30N2O7S/c1-33-20-11-10-18(14-21(20)34-2)29-26(31)16-30-19-8-6-7-9-24(19)38-25(15-27(30)32)17-12-22(35-3)28(37-5)23(13-17)36-4/h6-14,25H,15-16H2,1-5H3,(H,29,31)/t25-/m1/s1
InChIKeyJLILRYWWYIYIER-RUZDIDTESA-N
XLogP4.94
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.62
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3,4-dimethoxyphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 20878129
2-[(2R)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-phenylacetamide
CID 41060553
N-(4-chlorophenyl)-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 20878250
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-(4-butylphenyl)-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 43953692
N-(4-ethoxyphenyl)-2-[(2R)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 27652826
N-(4-bromophenyl)-2-[2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 20878210
N-(3-acetamidophenyl)-2-[(2R)-2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 51568429
N-(3,4-dimethoxyphenyl)-2-[(2S)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 40775373
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
2-[2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(3-nitrophenyl)acetamide
CID 43953675
2-[(2R)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(2-phenylethyl)acetamide
CID 92524494

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-[(2R)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-2-[(2R)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide (CID 98142818) is N-(3,4-dimethoxyphenyl)-2-[(2R)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-[(2R)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-[(2R)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide is COc1ccc(NC(=O)CN2C(=O)C[C@H](c3cc(OC)c(OC)c(OC)c3)Sc3ccccc32)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-[(2R)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
The InChIKey is JLILRYWWYIYIER-RUZDIDTESA-N. The full InChI is InChI=1S/C28H30N2O7S/c1-33-20-11-10-18(14-21(20)34-2)29-26(31)16-30-19-8-6-7-9-24(19)38-25(15-27(30)32)17-12-22(35-3)28(37-5)23(13-17)36-4/h6-14,25H,15-16H2,1-5H3,(H,29,31)/t25-/m1/s1.
What are the key properties of N-(3,4-dimethoxyphenyl)-2-[(2R)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
N-(3,4-dimethoxyphenyl)-2-[(2R)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide has a molecular weight of 538.62 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-2-[(2R)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide is sourced from PubChem (CID 98142818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).