(2R)-2-(furan-2-yl)-1-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-one

C13H11NO3S — CID 100926942

IUPAC(2R)-2-(furan-2-yl)-1-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-one
SMILESO=C1C[C@H](c2ccco2)S(=O)c2ccccc2N1
InChIInChI=1S/C13H11NO3S/c15-13-8-12(10-5-3-7-17-10)18(16)11-6-2-1-4-9(11)14-13/h1-7,12H,8H2,(H,14,15)/t12-,18?/m1/s1
InChIKeyTUILZRBOGZHOBC-GKOGFXNCSA-N
MW261.30 g/mol
LogP2.47
Rot. Bonds1

About (2R)-2-(furan-2-yl)-1-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-one

(2R)-2-(furan-2-yl)-1-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-one (PubChem CID 100926942) has the molecular formula C13H11NO3S and a molecular weight of 261.30 g/mol. Its IUPAC name is (2R)-2-(furan-2-yl)-1-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-one.

Molecular Properties

Compound Name(2R)-2-(furan-2-yl)-1-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-one
PubChem CID100926942
Molecular FormulaC13H11NO3S
Molecular Weight261.30 g/mol
Exact Mass261.05
IUPAC Name(2R)-2-(furan-2-yl)-1-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-one
SMILESO=C1C[C@H](c2ccco2)S(=O)c2ccccc2N1
InChIInChI=1S/C13H11NO3S/c15-13-8-12(10-5-3-7-17-10)18(16)11-6-2-1-4-9(11)14-13/h1-7,12H,8H2,(H,14,15)/t12-,18?/m1/s1
InChIKeyTUILZRBOGZHOBC-GKOGFXNCSA-N
XLogP2.47
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-2-(furan-2-yl)-1-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-one with MolForge

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Related Compounds

(4R)-4-(furan-2-yl)pyrrolidin-2-one
CID 94826830
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CID 7248702
6-(furan-2-yl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 5226553
4-(furan-2-yl)-1-azaspiro[4.5]decan-2-one
CID 165467502
(6R,9R)-6,9-bis(furan-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 743140
(2S)-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 738643
4-(furan-2-yl)-5-methylpyrrolidin-2-one
CID 66108911
(12S)-3-benzyl-12-(furan-2-yl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
CID 125122806
(4S)-4-(furan-2-yl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 7128627
7-(furan-2-yl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 52996062
4-(furan-2-yl)-5-phenyloxolan-2-one
CID 144706049
3-amino-4-(furan-2-yl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 137273151

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(furan-2-yl)-1-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-one?
The IUPAC name of (2R)-2-(furan-2-yl)-1-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-one (CID 100926942) is (2R)-2-(furan-2-yl)-1-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-one.
What is the SMILES notation for (2R)-2-(furan-2-yl)-1-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-one?
The canonical SMILES for (2R)-2-(furan-2-yl)-1-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-one is O=C1C[C@H](c2ccco2)S(=O)c2ccccc2N1.
What is the InChIKey of (2R)-2-(furan-2-yl)-1-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-one?
The InChIKey is TUILZRBOGZHOBC-GKOGFXNCSA-N. The full InChI is InChI=1S/C13H11NO3S/c15-13-8-12(10-5-3-7-17-10)18(16)11-6-2-1-4-9(11)14-13/h1-7,12H,8H2,(H,14,15)/t12-,18?/m1/s1.
What are the key properties of (2R)-2-(furan-2-yl)-1-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-one?
(2R)-2-(furan-2-yl)-1-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-one has a molecular weight of 261.30 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(furan-2-yl)-1-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-4-one is sourced from PubChem (CID 100926942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).