1-(1-benzothiophen-2-yl)-5,6,7,8-tetrahydroisochromen-3-one

C17H14O2S — CID 171351422

IUPAC1-(1-benzothiophen-2-yl)-5,6,7,8-tetrahydroisochromen-3-one
SMILESO=c1cc2c(c(-c3cc4ccccc4s3)o1)CCCC2
InChIInChI=1S/C17H14O2S/c18-16-10-11-5-1-3-7-13(11)17(19-16)15-9-12-6-2-4-8-14(12)20-15/h2,4,6,8-10H,1,3,5,7H2
InChIKeySYHZPACWWQWUOH-UHFFFAOYSA-N
MW282.36 g/mol
LogP4.40
Rot. Bonds1

About 1-(1-benzothiophen-2-yl)-5,6,7,8-tetrahydroisochromen-3-one

1-(1-benzothiophen-2-yl)-5,6,7,8-tetrahydroisochromen-3-one (PubChem CID 171351422) has the molecular formula C17H14O2S and a molecular weight of 282.36 g/mol. Its IUPAC name is 1-(1-benzothiophen-2-yl)-5,6,7,8-tetrahydroisochromen-3-one.

Molecular Properties

Compound Name1-(1-benzothiophen-2-yl)-5,6,7,8-tetrahydroisochromen-3-one
PubChem CID171351422
Molecular FormulaC17H14O2S
Molecular Weight282.36 g/mol
Exact Mass282.07
IUPAC Name1-(1-benzothiophen-2-yl)-5,6,7,8-tetrahydroisochromen-3-one
SMILESO=c1cc2c(c(-c3cc4ccccc4s3)o1)CCCC2
InChIInChI=1S/C17H14O2S/c18-16-10-11-5-1-3-7-13(11)17(19-16)15-9-12-6-2-4-8-14(12)20-15/h2,4,6,8-10H,1,3,5,7H2
InChIKeySYHZPACWWQWUOH-UHFFFAOYSA-N
XLogP4.40
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-2-yl)-5,6,7,8-tetrahydroisochromen-3-one?
The IUPAC name of 1-(1-benzothiophen-2-yl)-5,6,7,8-tetrahydroisochromen-3-one (CID 171351422) is 1-(1-benzothiophen-2-yl)-5,6,7,8-tetrahydroisochromen-3-one.
What is the SMILES notation for 1-(1-benzothiophen-2-yl)-5,6,7,8-tetrahydroisochromen-3-one?
The canonical SMILES for 1-(1-benzothiophen-2-yl)-5,6,7,8-tetrahydroisochromen-3-one is O=c1cc2c(c(-c3cc4ccccc4s3)o1)CCCC2.
What is the InChIKey of 1-(1-benzothiophen-2-yl)-5,6,7,8-tetrahydroisochromen-3-one?
The InChIKey is SYHZPACWWQWUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O2S/c18-16-10-11-5-1-3-7-13(11)17(19-16)15-9-12-6-2-4-8-14(12)20-15/h2,4,6,8-10H,1,3,5,7H2.
What are the key properties of 1-(1-benzothiophen-2-yl)-5,6,7,8-tetrahydroisochromen-3-one?
1-(1-benzothiophen-2-yl)-5,6,7,8-tetrahydroisochromen-3-one has a molecular weight of 282.36 g/mol, XLogP of 4.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-2-yl)-5,6,7,8-tetrahydroisochromen-3-one is sourced from PubChem (CID 171351422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).