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

C22H20N2O3S — CID 16815043

IUPAC2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CN2C(=O)CC(c3ccco3)Sc3ccccc32)c1
InChIInChI=1S/C22H20N2O3S/c1-15-6-4-7-16(12-15)23-21(25)14-24-17-8-2-3-10-19(17)28-20(13-22(24)26)18-9-5-11-27-18/h2-12,20H,13-14H2,1H3,(H,23,25)
InChIKeyJOMYWSFISDZWFM-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.80
Rot. Bonds4

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

2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(3-methylphenyl)acetamide (PubChem CID 16815043) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is 2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(3-methylphenyl)acetamide
PubChem CID16815043
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC Name2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CN2C(=O)CC(c3ccco3)Sc3ccccc32)c1
InChIInChI=1S/C22H20N2O3S/c1-15-6-4-7-16(12-15)23-21(25)14-24-17-8-2-3-10-19(17)28-20(13-22(24)26)18-9-5-11-27-18/h2-12,20H,13-14H2,1H3,(H,23,25)
InChIKeyJOMYWSFISDZWFM-UHFFFAOYSA-N
XLogP4.80
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-(3,4-dimethoxyphenyl)-2-[(2S)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 40775373
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
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-difluorophenyl)-2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 20878281
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 16806713
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
N-(3-chlorophenyl)-2-[(2S)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 40504664

Frequently Asked Questions

What is the IUPAC name of 2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(3-methylphenyl)acetamide (CID 16815043) is 2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CN2C(=O)CC(c3ccco3)Sc3ccccc32)c1.
What is the InChIKey of 2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(3-methylphenyl)acetamide?
The InChIKey is JOMYWSFISDZWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S/c1-15-6-4-7-16(12-15)23-21(25)14-24-17-8-2-3-10-19(17)28-20(13-22(24)26)18-9-5-11-27-18/h2-12,20H,13-14H2,1H3,(H,23,25).
What are the key properties of 2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(3-methylphenyl)acetamide?
2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 392.48 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 16815043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).