4-phenyl-1-thiophen-2-yl-5,6,7,8-tetrahydroisochromen-3-one

C57H48O6S3 — CID 158109115

IUPAC4-phenyl-1-thiophen-2-yl-5,6,7,8-tetrahydroisochromen-3-one
SMILESO=c1oc(-c2cccs2)c2c(c1-c1ccccc1)CCCC2.O=c1oc(-c2cccs2)c2c(c1-c1ccccc1)CCCC2.O=c1oc(-c2cccs2)c2c(c1-c1ccccc1)CCCC2
InChIInChI=1S/3C19H16O2S/c3*20-19-17(13-7-2-1-3-8-13)14-9-4-5-10-15(14)18(21-19)16-11-6-12-22-16/h3*1-3,6-8,11-12H,4-5,9-10H2
InChIKeyFQEVULROFFMUGS-UHFFFAOYSA-N
MW925.21 g/mol
LogP14.74
Rot. Bonds6

About 4-phenyl-1-thiophen-2-yl-5,6,7,8-tetrahydroisochromen-3-one

4-phenyl-1-thiophen-2-yl-5,6,7,8-tetrahydroisochromen-3-one (PubChem CID 158109115) has the molecular formula C57H48O6S3 and a molecular weight of 925.21 g/mol. Its IUPAC name is 4-phenyl-1-thiophen-2-yl-5,6,7,8-tetrahydroisochromen-3-one.

Molecular Properties

Compound Name4-phenyl-1-thiophen-2-yl-5,6,7,8-tetrahydroisochromen-3-one
PubChem CID158109115
Molecular FormulaC57H48O6S3
Molecular Weight925.21 g/mol
Exact Mass924.26
IUPAC Name4-phenyl-1-thiophen-2-yl-5,6,7,8-tetrahydroisochromen-3-one
SMILESO=c1oc(-c2cccs2)c2c(c1-c1ccccc1)CCCC2.O=c1oc(-c2cccs2)c2c(c1-c1ccccc1)CCCC2.O=c1oc(-c2cccs2)c2c(c1-c1ccccc1)CCCC2
InChIInChI=1S/3C19H16O2S/c3*20-19-17(13-7-2-1-3-8-13)14-9-4-5-10-15(14)18(21-19)16-11-6-12-22-16/h3*1-3,6-8,11-12H,4-5,9-10H2
InChIKeyFQEVULROFFMUGS-UHFFFAOYSA-N
XLogP14.74
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.21
LogP ≤ 514.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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3-(2-hydroxypropan-2-yl)-4-phenyl-5,6,7,8-tetrahydroisochromen-1-one
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2-phenyl-6-thiophen-2-ylpyran-4-one
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3,4-diphenyl-2-thiophen-2-ylthiophene
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CID 25158749

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-thiophen-2-yl-5,6,7,8-tetrahydroisochromen-3-one?
The IUPAC name of 4-phenyl-1-thiophen-2-yl-5,6,7,8-tetrahydroisochromen-3-one (CID 158109115) is 4-phenyl-1-thiophen-2-yl-5,6,7,8-tetrahydroisochromen-3-one.
What is the SMILES notation for 4-phenyl-1-thiophen-2-yl-5,6,7,8-tetrahydroisochromen-3-one?
The canonical SMILES for 4-phenyl-1-thiophen-2-yl-5,6,7,8-tetrahydroisochromen-3-one is O=c1oc(-c2cccs2)c2c(c1-c1ccccc1)CCCC2.O=c1oc(-c2cccs2)c2c(c1-c1ccccc1)CCCC2.O=c1oc(-c2cccs2)c2c(c1-c1ccccc1)CCCC2.
What is the InChIKey of 4-phenyl-1-thiophen-2-yl-5,6,7,8-tetrahydroisochromen-3-one?
The InChIKey is FQEVULROFFMUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/3C19H16O2S/c3*20-19-17(13-7-2-1-3-8-13)14-9-4-5-10-15(14)18(21-19)16-11-6-12-22-16/h3*1-3,6-8,11-12H,4-5,9-10H2.
What are the key properties of 4-phenyl-1-thiophen-2-yl-5,6,7,8-tetrahydroisochromen-3-one?
4-phenyl-1-thiophen-2-yl-5,6,7,8-tetrahydroisochromen-3-one has a molecular weight of 925.21 g/mol, XLogP of 14.74, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-thiophen-2-yl-5,6,7,8-tetrahydroisochromen-3-one is sourced from PubChem (CID 158109115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).