ethyl 6,7-dimethoxy-4-(4-methoxyphenyl)-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate

C26H27N3O5S — CID 10553215

IUPACethyl 6,7-dimethoxy-4-(4-methoxyphenyl)-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(CSc2nccn2C)nc2cc(OC)c(OC)cc2c1-c1ccc(OC)cc1
InChIInChI=1S/C26H27N3O5S/c1-6-34-25(30)24-20(15-35-26-27-11-12-29(26)2)28-19-14-22(33-5)21(32-4)13-18(19)23(24)16-7-9-17(31-3)10-8-16/h7-14H,6,15H2,1-5H3
InChIKeyALDTXAGSAHBYAZ-UHFFFAOYSA-N
MW493.59 g/mol
LogP5.13
Rot. Bonds9

About ethyl 6,7-dimethoxy-4-(4-methoxyphenyl)-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate

ethyl 6,7-dimethoxy-4-(4-methoxyphenyl)-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate (PubChem CID 10553215) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is ethyl 6,7-dimethoxy-4-(4-methoxyphenyl)-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6,7-dimethoxy-4-(4-methoxyphenyl)-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate
PubChem CID10553215
Molecular FormulaC26H27N3O5S
Molecular Weight493.59 g/mol
Exact Mass493.17
IUPAC Nameethyl 6,7-dimethoxy-4-(4-methoxyphenyl)-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(CSc2nccn2C)nc2cc(OC)c(OC)cc2c1-c1ccc(OC)cc1
InChIInChI=1S/C26H27N3O5S/c1-6-34-25(30)24-20(15-35-26-27-11-12-29(26)2)28-19-14-22(33-5)21(32-4)13-18(19)23(24)16-7-9-17(31-3)10-8-16/h7-14H,6,15H2,1-5H3
InChIKeyALDTXAGSAHBYAZ-UHFFFAOYSA-N
XLogP5.13
TPSA84.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.59
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 6,7-dimethoxy-4-(4-methoxyphenyl)-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate?
The IUPAC name of ethyl 6,7-dimethoxy-4-(4-methoxyphenyl)-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate (CID 10553215) is ethyl 6,7-dimethoxy-4-(4-methoxyphenyl)-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6,7-dimethoxy-4-(4-methoxyphenyl)-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate?
The canonical SMILES for ethyl 6,7-dimethoxy-4-(4-methoxyphenyl)-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate is CCOC(=O)c1c(CSc2nccn2C)nc2cc(OC)c(OC)cc2c1-c1ccc(OC)cc1.
What is the InChIKey of ethyl 6,7-dimethoxy-4-(4-methoxyphenyl)-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate?
The InChIKey is ALDTXAGSAHBYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-6-34-25(30)24-20(15-35-26-27-11-12-29(26)2)28-19-14-22(33-5)21(32-4)13-18(19)23(24)16-7-9-17(31-3)10-8-16/h7-14H,6,15H2,1-5H3.
What are the key properties of ethyl 6,7-dimethoxy-4-(4-methoxyphenyl)-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate?
ethyl 6,7-dimethoxy-4-(4-methoxyphenyl)-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate has a molecular weight of 493.59 g/mol, XLogP of 5.13, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,7-dimethoxy-4-(4-methoxyphenyl)-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate is sourced from PubChem (CID 10553215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).