2-(1-benzothiophen-3-yl)-2,3-dihydropyran-6-one

C13H10O2S — CID 53483991

IUPAC2-(1-benzothiophen-3-yl)-2,3-dihydropyran-6-one
SMILESO=C1C=CCC(c2csc3ccccc23)O1
InChIInChI=1S/C13H10O2S/c14-13-7-3-5-11(15-13)10-8-16-12-6-2-1-4-9(10)12/h1-4,6-8,11H,5H2
InChIKeyXIFKGWHFCVSLMU-UHFFFAOYSA-N
MW230.29 g/mol
LogP3.45
Rot. Bonds1

About 2-(1-benzothiophen-3-yl)-2,3-dihydropyran-6-one

2-(1-benzothiophen-3-yl)-2,3-dihydropyran-6-one (PubChem CID 53483991) has the molecular formula C13H10O2S and a molecular weight of 230.29 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-2,3-dihydropyran-6-one
PubChem CID53483991
Molecular FormulaC13H10O2S
Molecular Weight230.29 g/mol
Exact Mass230.04
IUPAC Name2-(1-benzothiophen-3-yl)-2,3-dihydropyran-6-one
SMILESO=C1C=CCC(c2csc3ccccc23)O1
InChIInChI=1S/C13H10O2S/c14-13-7-3-5-11(15-13)10-8-16-12-6-2-1-4-9(10)12/h1-4,6-8,11H,5H2
InChIKeyXIFKGWHFCVSLMU-UHFFFAOYSA-N
XLogP3.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl benzo(b)thiophene-2-carboxylate
CID 2800344
(E)-allyl 4-(benzo[b]thiophen-3-yl)-2-oxobut-3-enoate
CID 16195739
3-[2-(1-benzothiophen-3-yl)-2-oxoethyl]-3H-2-benzofuran-1-one
CID 2732429
Ethyl Benzo(b)thiophene-2-carboxylate
CID 10889055
Methyl 1-benzothiophene-3-carboxylate
CID 12514024
Methyl 3-methylbenzo[b]thiophene-2-carboxylate
CID 268658
1(3H)-Isobenzofuranone, 3-(2-thienyl)-
CID 6425425
Methyl 1-benzothiophene-4-carboxylate
CID 13448678
4-(benzothiophen-2-yl)-2-methyl-2H-furan-5-one
CID 506551
1-(1-Benzothiophen-2-yl)-5,6,7,8-tetrahydroisochromen-3-one
CID 171351422
2-Thiophenecarboxylic acid, 2-phenylethyl ester
CID 568932
Ethyl 1-benzothiophene-3-carboxylate
CID 898679

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-2,3-dihydropyran-6-one?
The IUPAC name of 2-(1-benzothiophen-3-yl)-2,3-dihydropyran-6-one (CID 53483991) is 2-(1-benzothiophen-3-yl)-2,3-dihydropyran-6-one.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-2,3-dihydropyran-6-one?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-2,3-dihydropyran-6-one is O=C1C=CCC(c2csc3ccccc23)O1.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-2,3-dihydropyran-6-one?
The InChIKey is XIFKGWHFCVSLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O2S/c14-13-7-3-5-11(15-13)10-8-16-12-6-2-1-4-9(10)12/h1-4,6-8,11H,5H2.
What are the key properties of 2-(1-benzothiophen-3-yl)-2,3-dihydropyran-6-one?
2-(1-benzothiophen-3-yl)-2,3-dihydropyran-6-one has a molecular weight of 230.29 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-2,3-dihydropyran-6-one is sourced from PubChem (CID 53483991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).