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

C23H20N2O4S — CID 27396835

IUPACN-(4-acetylphenyl)-2-[(2S)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
SMILESCC(=O)c1ccc(NC(=O)CN2C(=O)C[C@@H](c3ccco3)Sc3ccccc32)cc1
InChIInChI=1S/C23H20N2O4S/c1-15(26)16-8-10-17(11-9-16)24-22(27)14-25-18-5-2-3-7-20(18)30-21(13-23(25)28)19-6-4-12-29-19/h2-12,21H,13-14H2,1H3,(H,24,27)/t21-/m0/s1
InChIKeyPJSBMJTTXUGVDH-NRFANRHFSA-N
MW420.49 g/mol
LogP4.69
Rot. Bonds5

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

N-(4-acetylphenyl)-2-[(2S)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide (PubChem CID 27396835) has the molecular formula C23H20N2O4S and a molecular weight of 420.49 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[(2S)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-[(2S)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
PubChem CID27396835
Molecular FormulaC23H20N2O4S
Molecular Weight420.49 g/mol
Exact Mass420.11
IUPAC NameN-(4-acetylphenyl)-2-[(2S)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
SMILESCC(=O)c1ccc(NC(=O)CN2C(=O)C[C@@H](c3ccco3)Sc3ccccc32)cc1
InChIInChI=1S/C23H20N2O4S/c1-15(26)16-8-10-17(11-9-16)24-22(27)14-25-18-5-2-3-7-20(18)30-21(13-23(25)28)19-6-4-12-29-19/h2-12,21H,13-14H2,1H3,(H,24,27)/t21-/m0/s1
InChIKeyPJSBMJTTXUGVDH-NRFANRHFSA-N
XLogP4.69
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
N-(4-acetylphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 20878136
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-[(2S)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 40775373
N-(2-fluorophenyl)-2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 5310428
N-(furan-2-ylmethyl)-2-[(2S)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 51409437
N-(2,4-dimethylphenyl)-2-[(2S)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 7117145
2-[(2R)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(3-nitrophenyl)acetamide
CID 27567846
N-(2,4-difluorophenyl)-2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 20878281
ethyl 2-[[2-[(2R)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 27646576
ethyl 2-[[2-[(2S)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 27646577

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[(2S)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
The IUPAC name of N-(4-acetylphenyl)-2-[(2S)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide (CID 27396835) is N-(4-acetylphenyl)-2-[(2S)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-[(2S)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
The canonical SMILES for N-(4-acetylphenyl)-2-[(2S)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide is CC(=O)c1ccc(NC(=O)CN2C(=O)C[C@@H](c3ccco3)Sc3ccccc32)cc1.
What is the InChIKey of N-(4-acetylphenyl)-2-[(2S)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
The InChIKey is PJSBMJTTXUGVDH-NRFANRHFSA-N. The full InChI is InChI=1S/C23H20N2O4S/c1-15(26)16-8-10-17(11-9-16)24-22(27)14-25-18-5-2-3-7-20(18)30-21(13-23(25)28)19-6-4-12-29-19/h2-12,21H,13-14H2,1H3,(H,24,27)/t21-/m0/s1.
What are the key properties of N-(4-acetylphenyl)-2-[(2S)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
N-(4-acetylphenyl)-2-[(2S)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide has a molecular weight of 420.49 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-[(2S)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide is sourced from PubChem (CID 27396835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).