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

C29H32N2O6S — CID 43953679

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
SMILESCOc1ccc(CCNC(=O)CN2C(=O)CC(c3ccc(OC)c(OC)c3)Sc3ccccc32)cc1OC
InChIInChI=1S/C29H32N2O6S/c1-34-22-11-9-19(15-24(22)36-3)13-14-30-28(32)18-31-21-7-5-6-8-26(21)38-27(17-29(31)33)20-10-12-23(35-2)25(16-20)37-4/h5-12,15-16,27H,13-14,17-18H2,1-4H3,(H,30,32)
InChIKeyCQXUFNRLEBDLFX-UHFFFAOYSA-N
MW536.65 g/mol
LogP4.65
Rot. Bonds10

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide (PubChem CID 43953679) has the molecular formula C29H32N2O6S and a molecular weight of 536.65 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
PubChem CID43953679
Molecular FormulaC29H32N2O6S
Molecular Weight536.65 g/mol
Exact Mass536.20
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
SMILESCOc1ccc(CCNC(=O)CN2C(=O)CC(c3ccc(OC)c(OC)c3)Sc3ccccc32)cc1OC
InChIInChI=1S/C29H32N2O6S/c1-34-22-11-9-19(15-24(22)36-3)13-14-30-28(32)18-31-21-7-5-6-8-26(21)38-27(17-29(31)33)20-10-12-23(35-2)25(16-20)37-4/h5-12,15-16,27H,13-14,17-18H2,1-4H3,(H,30,32)
InChIKeyCQXUFNRLEBDLFX-UHFFFAOYSA-N
XLogP4.65
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.65
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 16806713
2-[(2R)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(2-phenylethyl)acetamide
CID 92524494
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
2-[(2S)-2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 41060518
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-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 20878129
N-(3,4-dimethoxyphenyl)-2-[(2R)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 98142818
2-[2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(3-nitrophenyl)acetamide
CID 43953675
N-(4-butylphenyl)-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 43953692
N-[(4-fluorophenyl)methyl]-2-[(2R)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 27443210

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide (CID 43953679) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide is COc1ccc(CCNC(=O)CN2C(=O)CC(c3ccc(OC)c(OC)c3)Sc3ccccc32)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
The InChIKey is CQXUFNRLEBDLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O6S/c1-34-22-11-9-19(15-24(22)36-3)13-14-30-28(32)18-31-21-7-5-6-8-26(21)38-27(17-29(31)33)20-10-12-23(35-2)25(16-20)37-4/h5-12,15-16,27H,13-14,17-18H2,1-4H3,(H,30,32).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide has a molecular weight of 536.65 g/mol, XLogP of 4.65, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide is sourced from PubChem (CID 43953679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).