5-[(4-chlorophenyl)methyl]-2-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-one

C20H16ClNO2S — CID 46843793

IUPAC5-[(4-chlorophenyl)methyl]-2-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESO=C1CC(c2ccco2)Sc2ccccc2N1Cc1ccc(Cl)cc1
InChIInChI=1S/C20H16ClNO2S/c21-15-9-7-14(8-10-15)13-22-16-4-1-2-6-18(16)25-19(12-20(22)23)17-5-3-11-24-17/h1-11,19H,12-13H2
InChIKeyCEZOWKCPDFOAAK-UHFFFAOYSA-N
MW369.87 g/mol
LogP5.70
Rot. Bonds3

About 5-[(4-chlorophenyl)methyl]-2-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-one

5-[(4-chlorophenyl)methyl]-2-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 46843793) has the molecular formula C20H16ClNO2S and a molecular weight of 369.87 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-2-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-2-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-one
PubChem CID46843793
Molecular FormulaC20H16ClNO2S
Molecular Weight369.87 g/mol
Exact Mass369.06
IUPAC Name5-[(4-chlorophenyl)methyl]-2-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESO=C1CC(c2ccco2)Sc2ccccc2N1Cc1ccc(Cl)cc1
InChIInChI=1S/C20H16ClNO2S/c21-15-9-7-14(8-10-15)13-22-16-4-1-2-6-18(16)25-19(12-20(22)23)17-5-3-11-24-17/h1-11,19H,12-13H2
InChIKeyCEZOWKCPDFOAAK-UHFFFAOYSA-N
XLogP5.70
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.87
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(furan-2-yl)-5-[3-(4-methylphenyl)propyl]-2,3-dihydro-1,5-benzothiazepin-4-one
CID 46843929
N-(furan-2-ylmethyl)-2-[(2S)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 51409437
N-(4-ethylphenyl)-2-[(2S)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 7117153
N-(2-fluorophenyl)-2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 5310428
N-(2,4-difluorophenyl)-2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 20878281
N-(4-acetylphenyl)-2-[(2S)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 27396835
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-(4-chlorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetaldehyde
CID 89302922
2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(3-methylphenyl)acetamide
CID 16815043
N-(2,4-dimethylphenyl)-2-[(2S)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 7117145
N-(3,4-dimethoxyphenyl)-2-[(2S)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 40775373
2-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one
CID 43953815

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-2-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-2-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-one (CID 46843793) is 5-[(4-chlorophenyl)methyl]-2-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-2-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-2-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-one is O=C1CC(c2ccco2)Sc2ccccc2N1Cc1ccc(Cl)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-2-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is CEZOWKCPDFOAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO2S/c21-15-9-7-14(8-10-15)13-22-16-4-1-2-6-18(16)25-19(12-20(22)23)17-5-3-11-24-17/h1-11,19H,12-13H2.
What are the key properties of 5-[(4-chlorophenyl)methyl]-2-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-one?
5-[(4-chlorophenyl)methyl]-2-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 369.87 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-2-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 46843793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).