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

C23H23NO2S — CID 46843929

IUPAC2-(furan-2-yl)-5-[3-(4-methylphenyl)propyl]-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCc1ccc(CCCN2C(=O)CC(c3ccco3)Sc3ccccc32)cc1
InChIInChI=1S/C23H23NO2S/c1-17-10-12-18(13-11-17)6-4-14-24-19-7-2-3-9-21(19)27-22(16-23(24)25)20-8-5-15-26-20/h2-3,5,7-13,15,22H,4,6,14,16H2,1H3
InChIKeyDPHAFPGTFQXUCG-UHFFFAOYSA-N
MW377.51 g/mol
LogP5.79
Rot. Bonds5

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

2-(furan-2-yl)-5-[3-(4-methylphenyl)propyl]-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 46843929) has the molecular formula C23H23NO2S and a molecular weight of 377.51 g/mol. Its IUPAC name is 2-(furan-2-yl)-5-[3-(4-methylphenyl)propyl]-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name2-(furan-2-yl)-5-[3-(4-methylphenyl)propyl]-2,3-dihydro-1,5-benzothiazepin-4-one
PubChem CID46843929
Molecular FormulaC23H23NO2S
Molecular Weight377.51 g/mol
Exact Mass377.14
IUPAC Name2-(furan-2-yl)-5-[3-(4-methylphenyl)propyl]-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCc1ccc(CCCN2C(=O)CC(c3ccco3)Sc3ccccc32)cc1
InChIInChI=1S/C23H23NO2S/c1-17-10-12-18(13-11-17)6-4-14-24-19-7-2-3-9-21(19)27-22(16-23(24)25)20-8-5-15-26-20/h2-3,5,7-13,15,22H,4,6,14,16H2,1H3
InChIKeyDPHAFPGTFQXUCG-UHFFFAOYSA-N
XLogP5.79
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.51
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,5-Benzothiazepin-4(5H)-one, 2-(2-furanyl)-2,3-dihydro-
CID 2740600
3-Butoxy-N-(4-methoxyphenyl)-N-[(thiophen-2-YL)methyl]benzamide
CID 16015934
5-ethyl-2-(2-furyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one
CID 3238611
N-[3-(2-furyl)-1-methylpropyl]-2-[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)thio]acetamide
CID 3242445
N-(2-fluorophenyl)-2-(2-(furan-2-yl)-4-oxo-3,4-dihydrobenzo[b][1,4]thiazepin-5(2H)-yl)acetamide
CID 5310428
2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(3-methoxyphenyl)acetamide
CID 16010465
N-(2-ethoxyphenyl)-2-(2-(furan-2-yl)-4-oxo-3,4-dihydrobenzo[b][1,4]thiazepin-5(2H)-yl)acetamide
CID 16010467
N-(4-acetamidophenyl)-2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 16010495
ethyl 2-(2-(2-(furan-2-yl)-4-oxo-3,4-dihydrobenzo[b][1,4]thiazepin-5(2H)-yl)acetamido)benzoate
CID 16010493
2-Furylmethyl 10-(4-methylbenzyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxylate
CID 16028836
2-(2-furyl)-5-propyl-2,3-dihydro-1,5-benzothiazepin-4(5H)-one
CID 3238156
2-(2-furyl)-5-methyl-2,3-dihydro-1,5-benzothiazepin-4(5H)-one
CID 3242308

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-5-[3-(4-methylphenyl)propyl]-2,3-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of 2-(furan-2-yl)-5-[3-(4-methylphenyl)propyl]-2,3-dihydro-1,5-benzothiazepin-4-one (CID 46843929) is 2-(furan-2-yl)-5-[3-(4-methylphenyl)propyl]-2,3-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for 2-(furan-2-yl)-5-[3-(4-methylphenyl)propyl]-2,3-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for 2-(furan-2-yl)-5-[3-(4-methylphenyl)propyl]-2,3-dihydro-1,5-benzothiazepin-4-one is Cc1ccc(CCCN2C(=O)CC(c3ccco3)Sc3ccccc32)cc1.
What is the InChIKey of 2-(furan-2-yl)-5-[3-(4-methylphenyl)propyl]-2,3-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is DPHAFPGTFQXUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO2S/c1-17-10-12-18(13-11-17)6-4-14-24-19-7-2-3-9-21(19)27-22(16-23(24)25)20-8-5-15-26-20/h2-3,5,7-13,15,22H,4,6,14,16H2,1H3.
What are the key properties of 2-(furan-2-yl)-5-[3-(4-methylphenyl)propyl]-2,3-dihydro-1,5-benzothiazepin-4-one?
2-(furan-2-yl)-5-[3-(4-methylphenyl)propyl]-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 377.51 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-5-[3-(4-methylphenyl)propyl]-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 46843929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).