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

C28H30N2O5S — CID 92524494

IUPAC2-[(2R)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(2-phenylethyl)acetamide
SMILESCOc1cc([C@H]2CC(=O)N(CC(=O)NCCc3ccccc3)c3ccccc3S2)cc(OC)c1OC
InChIInChI=1S/C28H30N2O5S/c1-33-22-15-20(16-23(34-2)28(22)35-3)25-17-27(32)30(21-11-7-8-12-24(21)36-25)18-26(31)29-14-13-19-9-5-4-6-10-19/h4-12,15-16,25H,13-14,17-18H2,1-3H3,(H,29,31)/t25-/m1/s1
InChIKeyCHFGTWBDFIIYAM-RUZDIDTESA-N
MW506.62 g/mol
LogP4.64
Rot. Bonds9

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

2-[(2R)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(2-phenylethyl)acetamide (PubChem CID 92524494) has the molecular formula C28H30N2O5S and a molecular weight of 506.62 g/mol. Its IUPAC name is 2-[(2R)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[(2R)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(2-phenylethyl)acetamide
PubChem CID92524494
Molecular FormulaC28H30N2O5S
Molecular Weight506.62 g/mol
Exact Mass506.19
IUPAC Name2-[(2R)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(2-phenylethyl)acetamide
SMILESCOc1cc([C@H]2CC(=O)N(CC(=O)NCCc3ccccc3)c3ccccc3S2)cc(OC)c1OC
InChIInChI=1S/C28H30N2O5S/c1-33-22-15-20(16-23(34-2)28(22)35-3)25-17-27(32)30(21-11-7-8-12-24(21)36-25)18-26(31)29-14-13-19-9-5-4-6-10-19/h4-12,15-16,25H,13-14,17-18H2,1-3H3,(H,29,31)/t25-/m1/s1
InChIKeyCHFGTWBDFIIYAM-RUZDIDTESA-N
XLogP4.64
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.62
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2R)-2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(2-phenylethyl)acetamide
CID 27444534
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 43953679
2-[(2R)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-phenylacetamide
CID 41060553
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-(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-(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
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 16806713
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R)-2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 27444537
5-[(4-methylsulfanylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
CID 45202074

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[(2R)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(2-phenylethyl)acetamide (CID 92524494) is 2-[(2R)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[(2R)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[(2R)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(2-phenylethyl)acetamide is COc1cc([C@H]2CC(=O)N(CC(=O)NCCc3ccccc3)c3ccccc3S2)cc(OC)c1OC.
What is the InChIKey of 2-[(2R)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(2-phenylethyl)acetamide?
The InChIKey is CHFGTWBDFIIYAM-RUZDIDTESA-N. The full InChI is InChI=1S/C28H30N2O5S/c1-33-22-15-20(16-23(34-2)28(22)35-3)25-17-27(32)30(21-11-7-8-12-24(21)36-25)18-26(31)29-14-13-19-9-5-4-6-10-19/h4-12,15-16,25H,13-14,17-18H2,1-3H3,(H,29,31)/t25-/m1/s1.
What are the key properties of 2-[(2R)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(2-phenylethyl)acetamide?
2-[(2R)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(2-phenylethyl)acetamide has a molecular weight of 506.62 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 92524494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).