2-(furan-2-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one

C13H11NO2S — CID 2740600

IUPAC2-(furan-2-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESO=C1CC(c2ccco2)Sc2ccccc2N1
InChIInChI=1S/C13H11NO2S/c15-13-8-12(10-5-3-7-16-10)17-11-6-2-1-4-9(11)14-13/h1-7,12H,8H2,(H,14,15)
InChIKeyMNZVCRXTLKYQGL-UHFFFAOYSA-N
MW245.30 g/mol
LogP3.46
Rot. Bonds1

About 2-(furan-2-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one

2-(furan-2-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one (PubChem CID 2740600) has the molecular formula C13H11NO2S and a molecular weight of 245.30 g/mol. Its IUPAC name is 2-(furan-2-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name2-(furan-2-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
PubChem CID2740600
Molecular FormulaC13H11NO2S
Molecular Weight245.30 g/mol
Exact Mass245.05
IUPAC Name2-(furan-2-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESO=C1CC(c2ccco2)Sc2ccccc2N1
InChIInChI=1S/C13H11NO2S/c15-13-8-12(10-5-3-7-16-10)17-11-6-2-1-4-9(11)14-13/h1-7,12H,8H2,(H,14,15)
InChIKeyMNZVCRXTLKYQGL-UHFFFAOYSA-N
XLogP3.46
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-ethyl-2-(2-furyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one
CID 3238611
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
(E)-3-(furan-2-yl)-N-(3-methylsulfanylphenyl)prop-2-enamide
CID 963844
2-Methyl-N-(2-(methylthio)phenyl)furan-3-carboxamide
CID 1243990
2-[2-(2-furyl)-4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]-N-(tetrahydrofuran-2-ylmethyl)acetamide
CID 3236298
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
2-(2-(furan-2-yl)-4-oxo-3,4-dihydrobenzo[b][1,4]thiazepin-5(2H)-yl)-N-(3-(trifluoromethyl)phenyl)acetamide
CID 16010487
N-cyclohexyl-2-(2-(furan-2-yl)-4-oxo-3,4-dihydrobenzo[b][1,4]thiazepin-5(2H)-yl)acetamide
CID 16187045

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The IUPAC name of 2-(furan-2-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one (CID 2740600) is 2-(furan-2-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one.
What is the SMILES notation for 2-(furan-2-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The canonical SMILES for 2-(furan-2-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one is O=C1CC(c2ccco2)Sc2ccccc2N1.
What is the InChIKey of 2-(furan-2-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The InChIKey is MNZVCRXTLKYQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2S/c15-13-8-12(10-5-3-7-16-10)17-11-6-2-1-4-9(11)14-13/h1-7,12H,8H2,(H,14,15).
What are the key properties of 2-(furan-2-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
2-(furan-2-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one has a molecular weight of 245.30 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one is sourced from PubChem (CID 2740600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).