ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate

C26H28N4O6S — CID 10697388

IUPACethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(CSc2nncn2C)nc2cc(OC)c(OC)cc2c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C26H28N4O6S/c1-7-36-25(31)24-18(13-37-26-29-27-14-30(26)2)28-17-12-22(35-6)21(34-5)11-16(17)23(24)15-8-9-19(32-3)20(10-15)33-4/h8-12,14H,7,13H2,1-6H3
InChIKeyAALQKZCJVIHFLN-UHFFFAOYSA-N
MW524.60 g/mol
LogP4.53
Rot. Bonds10

About ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate

ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate (PubChem CID 10697388) has the molecular formula C26H28N4O6S and a molecular weight of 524.60 g/mol. Its IUPAC name is ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate
PubChem CID10697388
Molecular FormulaC26H28N4O6S
Molecular Weight524.60 g/mol
Exact Mass524.17
IUPAC Nameethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(CSc2nncn2C)nc2cc(OC)c(OC)cc2c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C26H28N4O6S/c1-7-36-25(31)24-18(13-37-26-29-27-14-30(26)2)28-17-12-22(35-6)21(34-5)11-16(17)23(24)15-8-9-19(32-3)20(10-15)33-4/h8-12,14H,7,13H2,1-6H3
InChIKeyAALQKZCJVIHFLN-UHFFFAOYSA-N
XLogP4.53
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.60
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate?
The IUPAC name of ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate (CID 10697388) is ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate is CCOC(=O)c1c(CSc2nncn2C)nc2cc(OC)c(OC)cc2c1-c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate?
The InChIKey is AALQKZCJVIHFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O6S/c1-7-36-25(31)24-18(13-37-26-29-27-14-30(26)2)28-17-12-22(35-6)21(34-5)11-16(17)23(24)15-8-9-19(32-3)20(10-15)33-4/h8-12,14H,7,13H2,1-6H3.
What are the key properties of ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate?
ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate has a molecular weight of 524.60 g/mol, XLogP of 4.53, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate is sourced from PubChem (CID 10697388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).