2-[[5-(6,7-dimethyl-2-thiophen-2-ylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone

C29H26N4O2S2 — CID 46089623

IUPAC2-[[5-(6,7-dimethyl-2-thiophen-2-ylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone
SMILESC=CCn1c(SCC(=O)c2cccc(OC)c2)nnc1-c1cc(-c2cccs2)nc2cc(C)c(C)cc12
InChIInChI=1S/C29H26N4O2S2/c1-5-11-33-28(31-32-29(33)37-17-26(34)20-8-6-9-21(15-20)35-4)23-16-25(27-10-7-12-36-27)30-24-14-19(3)18(2)13-22(23)24/h5-10,12-16H,1,11,17H2,2-4H3
InChIKeyILKRRIURJHWAPP-UHFFFAOYSA-N
MW526.69 g/mol
LogP7.01
Rot. Bonds9

About 2-[[5-(6,7-dimethyl-2-thiophen-2-ylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone

2-[[5-(6,7-dimethyl-2-thiophen-2-ylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone (PubChem CID 46089623) has the molecular formula C29H26N4O2S2 and a molecular weight of 526.69 g/mol. Its IUPAC name is 2-[[5-(6,7-dimethyl-2-thiophen-2-ylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(6,7-dimethyl-2-thiophen-2-ylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone
PubChem CID46089623
Molecular FormulaC29H26N4O2S2
Molecular Weight526.69 g/mol
Exact Mass526.15
IUPAC Name2-[[5-(6,7-dimethyl-2-thiophen-2-ylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone
SMILESC=CCn1c(SCC(=O)c2cccc(OC)c2)nnc1-c1cc(-c2cccs2)nc2cc(C)c(C)cc12
InChIInChI=1S/C29H26N4O2S2/c1-5-11-33-28(31-32-29(33)37-17-26(34)20-8-6-9-21(15-20)35-4)23-16-25(27-10-7-12-36-27)30-24-14-19(3)18(2)13-22(23)24/h5-10,12-16H,1,11,17H2,2-4H3
InChIKeyILKRRIURJHWAPP-UHFFFAOYSA-N
XLogP7.01
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.69
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[[5-(6,7-dimethyl-2-thiophen-2-ylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(6,7-dimethyl-2-thiophen-2-ylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone?
The IUPAC name of 2-[[5-(6,7-dimethyl-2-thiophen-2-ylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone (CID 46089623) is 2-[[5-(6,7-dimethyl-2-thiophen-2-ylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[[5-(6,7-dimethyl-2-thiophen-2-ylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone?
The canonical SMILES for 2-[[5-(6,7-dimethyl-2-thiophen-2-ylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone is C=CCn1c(SCC(=O)c2cccc(OC)c2)nnc1-c1cc(-c2cccs2)nc2cc(C)c(C)cc12.
What is the InChIKey of 2-[[5-(6,7-dimethyl-2-thiophen-2-ylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone?
The InChIKey is ILKRRIURJHWAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O2S2/c1-5-11-33-28(31-32-29(33)37-17-26(34)20-8-6-9-21(15-20)35-4)23-16-25(27-10-7-12-36-27)30-24-14-19(3)18(2)13-22(23)24/h5-10,12-16H,1,11,17H2,2-4H3.
What are the key properties of 2-[[5-(6,7-dimethyl-2-thiophen-2-ylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone?
2-[[5-(6,7-dimethyl-2-thiophen-2-ylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone has a molecular weight of 526.69 g/mol, XLogP of 7.01, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(6,7-dimethyl-2-thiophen-2-ylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 46089623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).