3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5,5-diphenyl-2-thiophen-2-ylimidazol-4-one

C31H29N3OS — CID 142917657

IUPAC3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5,5-diphenyl-2-thiophen-2-ylimidazol-4-one
SMILESO=C1N(CCCN2CCc3ccccc3C2)C(c2cccs2)=NC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H29N3OS/c35-30-31(26-13-3-1-4-14-26,27-15-5-2-6-16-27)32-29(28-17-9-22-36-28)34(30)20-10-19-33-21-18-24-11-7-8-12-25(24)23-33/h1-9,11-17,22H,10,18-21,23H2
InChIKeyDDASGCBIHBKHCC-UHFFFAOYSA-N
MW491.66 g/mol
LogP5.73
Rot. Bonds7

About 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5,5-diphenyl-2-thiophen-2-ylimidazol-4-one

3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5,5-diphenyl-2-thiophen-2-ylimidazol-4-one (PubChem CID 142917657) has the molecular formula C31H29N3OS and a molecular weight of 491.66 g/mol. Its IUPAC name is 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5,5-diphenyl-2-thiophen-2-ylimidazol-4-one.

Molecular Properties

Compound Name3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5,5-diphenyl-2-thiophen-2-ylimidazol-4-one
PubChem CID142917657
Molecular FormulaC31H29N3OS
Molecular Weight491.66 g/mol
Exact Mass491.20
IUPAC Name3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5,5-diphenyl-2-thiophen-2-ylimidazol-4-one
SMILESO=C1N(CCCN2CCc3ccccc3C2)C(c2cccs2)=NC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H29N3OS/c35-30-31(26-13-3-1-4-14-26,27-15-5-2-6-16-27)32-29(28-17-9-22-36-28)34(30)20-10-19-33-21-18-24-11-7-8-12-25(24)23-33/h1-9,11-17,22H,10,18-21,23H2
InChIKeyDDASGCBIHBKHCC-UHFFFAOYSA-N
XLogP5.73
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.66
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5,5-diphenyl-2-thiophen-2-ylimidazol-4-one?
The IUPAC name of 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5,5-diphenyl-2-thiophen-2-ylimidazol-4-one (CID 142917657) is 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5,5-diphenyl-2-thiophen-2-ylimidazol-4-one.
What is the SMILES notation for 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5,5-diphenyl-2-thiophen-2-ylimidazol-4-one?
The canonical SMILES for 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5,5-diphenyl-2-thiophen-2-ylimidazol-4-one is O=C1N(CCCN2CCc3ccccc3C2)C(c2cccs2)=NC1(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5,5-diphenyl-2-thiophen-2-ylimidazol-4-one?
The InChIKey is DDASGCBIHBKHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3OS/c35-30-31(26-13-3-1-4-14-26,27-15-5-2-6-16-27)32-29(28-17-9-22-36-28)34(30)20-10-19-33-21-18-24-11-7-8-12-25(24)23-33/h1-9,11-17,22H,10,18-21,23H2.
What are the key properties of 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5,5-diphenyl-2-thiophen-2-ylimidazol-4-one?
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5,5-diphenyl-2-thiophen-2-ylimidazol-4-one has a molecular weight of 491.66 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5,5-diphenyl-2-thiophen-2-ylimidazol-4-one is sourced from PubChem (CID 142917657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).