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

C23H22N2O5S — CID 40775373

IUPACN-(3,4-dimethoxyphenyl)-2-[(2S)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
SMILESCOc1ccc(NC(=O)CN2C(=O)C[C@@H](c3ccco3)Sc3ccccc32)cc1OC
InChIInChI=1S/C23H22N2O5S/c1-28-17-10-9-15(12-19(17)29-2)24-22(26)14-25-16-6-3-4-8-20(16)31-21(13-23(25)27)18-7-5-11-30-18/h3-12,21H,13-14H2,1-2H3,(H,24,26)/t21-/m0/s1
InChIKeyDZAJFTZBMZBJDM-NRFANRHFSA-N
MW438.51 g/mol
LogP4.51
Rot. Bonds6

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

N-(3,4-dimethoxyphenyl)-2-[(2S)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide (PubChem CID 40775373) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-[(2S)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-2-[(2S)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
PubChem CID40775373
Molecular FormulaC23H22N2O5S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC NameN-(3,4-dimethoxyphenyl)-2-[(2S)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
SMILESCOc1ccc(NC(=O)CN2C(=O)C[C@@H](c3ccco3)Sc3ccccc32)cc1OC
InChIInChI=1S/C23H22N2O5S/c1-28-17-10-9-15(12-19(17)29-2)24-22(26)14-25-16-6-3-4-8-20(16)31-21(13-23(25)27)18-7-5-11-30-18/h3-12,21H,13-14H2,1-2H3,(H,24,26)/t21-/m0/s1
InChIKeyDZAJFTZBMZBJDM-NRFANRHFSA-N
XLogP4.51
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
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-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(3-methylphenyl)acetamide
CID 16815043
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-acetylphenyl)-2-[(2S)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 27396835
N-(4-ethylphenyl)-2-[(2S)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 7117153
ethyl 4-[[2-[(2S)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetyl]amino]benzoate
CID 27651596
2-[(2R)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(3-nitrophenyl)acetamide
CID 27567846
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-(2,4-dimethylphenyl)-2-[(2S)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 7117145
N-(2-fluorophenyl)-2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 5310428

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-[(2S)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-2-[(2S)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide (CID 40775373) is N-(3,4-dimethoxyphenyl)-2-[(2S)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-[(2S)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-[(2S)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide is COc1ccc(NC(=O)CN2C(=O)C[C@@H](c3ccco3)Sc3ccccc32)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-[(2S)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
The InChIKey is DZAJFTZBMZBJDM-NRFANRHFSA-N. The full InChI is InChI=1S/C23H22N2O5S/c1-28-17-10-9-15(12-19(17)29-2)24-22(26)14-25-16-6-3-4-8-20(16)31-21(13-23(25)27)18-7-5-11-30-18/h3-12,21H,13-14H2,1-2H3,(H,24,26)/t21-/m0/s1.
What are the key properties of N-(3,4-dimethoxyphenyl)-2-[(2S)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
N-(3,4-dimethoxyphenyl)-2-[(2S)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide has a molecular weight of 438.51 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-2-[(2S)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide is sourced from PubChem (CID 40775373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).