N-(4-ethylphenyl)-2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide

C26H26N2O3S — CID 28874909

IUPACN-(4-ethylphenyl)-2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
SMILESCCc1ccc(NC(=O)CN2C(=O)C[C@@H](c3ccc(OC)cc3)Sc3ccccc32)cc1
InChIInChI=1S/C26H26N2O3S/c1-3-18-8-12-20(13-9-18)27-25(29)17-28-22-6-4-5-7-23(22)32-24(16-26(28)30)19-10-14-21(31-2)15-11-19/h4-15,24H,3,16-17H2,1-2H3,(H,27,29)/t24-/m0/s1
InChIKeyNFGKZVBOUZOQRX-DEOSSOPVSA-N
MW446.57 g/mol
LogP5.47
Rot. Bonds6

About N-(4-ethylphenyl)-2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide

N-(4-ethylphenyl)-2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide (PubChem CID 28874909) has the molecular formula C26H26N2O3S and a molecular weight of 446.57 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
PubChem CID28874909
Molecular FormulaC26H26N2O3S
Molecular Weight446.57 g/mol
Exact Mass446.17
IUPAC NameN-(4-ethylphenyl)-2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
SMILESCCc1ccc(NC(=O)CN2C(=O)C[C@@H](c3ccc(OC)cc3)Sc3ccccc32)cc1
InChIInChI=1S/C26H26N2O3S/c1-3-18-8-12-20(13-9-18)27-25(29)17-28-22-6-4-5-7-23(22)32-24(16-26(28)30)19-10-14-21(31-2)15-11-19/h4-15,24H,3,16-17H2,1-2H3,(H,27,29)/t24-/m0/s1
InChIKeyNFGKZVBOUZOQRX-DEOSSOPVSA-N
XLogP5.47
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-ethylphenyl)-2-[(2R)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 28874910
N-(4-ethylphenyl)-2-[(2R)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 40504732
2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 40775347
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 27443231
N-(4-ethoxyphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 20878126
N-(4-butylphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 43953632
N-(4-ethylphenyl)-2-(2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 6623081
N-[(4-fluorophenyl)methyl]-2-[(2R)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 27443210
2-[2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 16798367
N-(4-ethylphenyl)-2-[(2S)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 7117153
N-(4-bromophenyl)-2-[2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 20878210
N-(4-butylphenyl)-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 43953692

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
The IUPAC name of N-(4-ethylphenyl)-2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide (CID 28874909) is N-(4-ethylphenyl)-2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide.
What is the SMILES notation for N-(4-ethylphenyl)-2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
The canonical SMILES for N-(4-ethylphenyl)-2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide is CCc1ccc(NC(=O)CN2C(=O)C[C@@H](c3ccc(OC)cc3)Sc3ccccc32)cc1.
What is the InChIKey of N-(4-ethylphenyl)-2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
The InChIKey is NFGKZVBOUZOQRX-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H26N2O3S/c1-3-18-8-12-20(13-9-18)27-25(29)17-28-22-6-4-5-7-23(22)32-24(16-26(28)30)19-10-14-21(31-2)15-11-19/h4-15,24H,3,16-17H2,1-2H3,(H,27,29)/t24-/m0/s1.
What are the key properties of N-(4-ethylphenyl)-2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
N-(4-ethylphenyl)-2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide has a molecular weight of 446.57 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide is sourced from PubChem (CID 28874909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).