methyl 4-[[5-[6-ethoxy-2-(4-methoxyphenyl)quinolin-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

C30H28N4O4S — CID 46085158

IUPACmethyl 4-[[5-[6-ethoxy-2-(4-methoxyphenyl)quinolin-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
SMILESCCOc1ccc2nc(-c3ccc(OC)cc3)cc(-c3nnc(SCc4ccc(C(=O)OC)cc4)n3C)c2c1
InChIInChI=1S/C30H28N4O4S/c1-5-38-23-14-15-26-24(16-23)25(17-27(31-26)20-10-12-22(36-3)13-11-20)28-32-33-30(34(28)2)39-18-19-6-8-21(9-7-19)29(35)37-4/h6-17H,5,18H2,1-4H3
InChIKeyBLXPBWDIIFCJRV-UHFFFAOYSA-N
MW540.65 g/mol
LogP6.18
Rot. Bonds9

About methyl 4-[[5-[6-ethoxy-2-(4-methoxyphenyl)quinolin-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

methyl 4-[[5-[6-ethoxy-2-(4-methoxyphenyl)quinolin-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate (PubChem CID 46085158) has the molecular formula C30H28N4O4S and a molecular weight of 540.65 g/mol. Its IUPAC name is methyl 4-[[5-[6-ethoxy-2-(4-methoxyphenyl)quinolin-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-[6-ethoxy-2-(4-methoxyphenyl)quinolin-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
PubChem CID46085158
Molecular FormulaC30H28N4O4S
Molecular Weight540.65 g/mol
Exact Mass540.18
IUPAC Namemethyl 4-[[5-[6-ethoxy-2-(4-methoxyphenyl)quinolin-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
SMILESCCOc1ccc2nc(-c3ccc(OC)cc3)cc(-c3nnc(SCc4ccc(C(=O)OC)cc4)n3C)c2c1
InChIInChI=1S/C30H28N4O4S/c1-5-38-23-14-15-26-24(16-23)25(17-27(31-26)20-10-12-22(36-3)13-11-20)28-32-33-30(34(28)2)39-18-19-6-8-21(9-7-19)29(35)37-4/h6-17H,5,18H2,1-4H3
InChIKeyBLXPBWDIIFCJRV-UHFFFAOYSA-N
XLogP6.18
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.65
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 4-[[5-[6-ethoxy-2-(4-methoxyphenyl)quinolin-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

6-ethoxy-2-(4-methoxyphenyl)-4-[4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]quinoline
CID 46085082
6-ethoxy-2-(4-methoxyphenyl)-4-[4-methyl-5-[(2,3,6-trifluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]quinoline
CID 46085223
methyl 3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 7813079
methyl 4-[(4-methyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 2823549
3-(3,4-dimethoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 1104186
4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide
CID 46658492
methyl 4-ethoxy-2-(4-fluorophenyl)quinoline-6-carboxylate
CID 154854437
methyl 4-[[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]benzoate
CID 46517108
1-(4-ethoxyphenoxy)-3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 46629221
4-[5-[(4-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 46089513
6-ethoxy-2-(4-ethoxyphenyl)quinoline-4-carboxylic acid
CID 3511446
2-bromo-N-[4-[5-[[4-[(4-ethoxyphenyl)carbamoyl]phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide
CID 5042351

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[6-ethoxy-2-(4-methoxyphenyl)quinolin-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[[5-[6-ethoxy-2-(4-methoxyphenyl)quinolin-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate (CID 46085158) is methyl 4-[[5-[6-ethoxy-2-(4-methoxyphenyl)quinolin-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[5-[6-ethoxy-2-(4-methoxyphenyl)quinolin-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[[5-[6-ethoxy-2-(4-methoxyphenyl)quinolin-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate is CCOc1ccc2nc(-c3ccc(OC)cc3)cc(-c3nnc(SCc4ccc(C(=O)OC)cc4)n3C)c2c1.
What is the InChIKey of methyl 4-[[5-[6-ethoxy-2-(4-methoxyphenyl)quinolin-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The InChIKey is BLXPBWDIIFCJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O4S/c1-5-38-23-14-15-26-24(16-23)25(17-27(31-26)20-10-12-22(36-3)13-11-20)28-32-33-30(34(28)2)39-18-19-6-8-21(9-7-19)29(35)37-4/h6-17H,5,18H2,1-4H3.
What are the key properties of methyl 4-[[5-[6-ethoxy-2-(4-methoxyphenyl)quinolin-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
methyl 4-[[5-[6-ethoxy-2-(4-methoxyphenyl)quinolin-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate has a molecular weight of 540.65 g/mol, XLogP of 6.18, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[6-ethoxy-2-(4-methoxyphenyl)quinolin-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 46085158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).