ethyl 4-(3,4-dimethoxyphenyl)-2-[(1-ethylimidazol-2-yl)sulfanylmethyl]-6,7-dimethoxyquinoline-3-carboxylate

C28H31N3O6S — CID 10626209

IUPACethyl 4-(3,4-dimethoxyphenyl)-2-[(1-ethylimidazol-2-yl)sulfanylmethyl]-6,7-dimethoxyquinoline-3-carboxylate
SMILESCCOC(=O)c1c(CSc2nccn2CC)nc2cc(OC)c(OC)cc2c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C28H31N3O6S/c1-7-31-12-11-29-28(31)38-16-20-26(27(32)37-8-2)25(17-9-10-21(33-3)22(13-17)34-4)18-14-23(35-5)24(36-6)15-19(18)30-20/h9-15H,7-8,16H2,1-6H3
InChIKeyUQFKLCWCRMCXQX-UHFFFAOYSA-N
MW537.64 g/mol
LogP5.62
Rot. Bonds11

About ethyl 4-(3,4-dimethoxyphenyl)-2-[(1-ethylimidazol-2-yl)sulfanylmethyl]-6,7-dimethoxyquinoline-3-carboxylate

ethyl 4-(3,4-dimethoxyphenyl)-2-[(1-ethylimidazol-2-yl)sulfanylmethyl]-6,7-dimethoxyquinoline-3-carboxylate (PubChem CID 10626209) has the molecular formula C28H31N3O6S and a molecular weight of 537.64 g/mol. Its IUPAC name is ethyl 4-(3,4-dimethoxyphenyl)-2-[(1-ethylimidazol-2-yl)sulfanylmethyl]-6,7-dimethoxyquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,4-dimethoxyphenyl)-2-[(1-ethylimidazol-2-yl)sulfanylmethyl]-6,7-dimethoxyquinoline-3-carboxylate
PubChem CID10626209
Molecular FormulaC28H31N3O6S
Molecular Weight537.64 g/mol
Exact Mass537.19
IUPAC Nameethyl 4-(3,4-dimethoxyphenyl)-2-[(1-ethylimidazol-2-yl)sulfanylmethyl]-6,7-dimethoxyquinoline-3-carboxylate
SMILESCCOC(=O)c1c(CSc2nccn2CC)nc2cc(OC)c(OC)cc2c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C28H31N3O6S/c1-7-31-12-11-29-28(31)38-16-20-26(27(32)37-8-2)25(17-9-10-21(33-3)22(13-17)34-4)18-14-23(35-5)24(36-6)15-19(18)30-20/h9-15H,7-8,16H2,1-6H3
InChIKeyUQFKLCWCRMCXQX-UHFFFAOYSA-N
XLogP5.62
TPSA93.93 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.64
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4-dimethoxyphenyl)-2-[(1-ethylimidazol-2-yl)sulfanylmethyl]-6,7-dimethoxyquinoline-3-carboxylate?
The IUPAC name of ethyl 4-(3,4-dimethoxyphenyl)-2-[(1-ethylimidazol-2-yl)sulfanylmethyl]-6,7-dimethoxyquinoline-3-carboxylate (CID 10626209) is ethyl 4-(3,4-dimethoxyphenyl)-2-[(1-ethylimidazol-2-yl)sulfanylmethyl]-6,7-dimethoxyquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(3,4-dimethoxyphenyl)-2-[(1-ethylimidazol-2-yl)sulfanylmethyl]-6,7-dimethoxyquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(3,4-dimethoxyphenyl)-2-[(1-ethylimidazol-2-yl)sulfanylmethyl]-6,7-dimethoxyquinoline-3-carboxylate is CCOC(=O)c1c(CSc2nccn2CC)nc2cc(OC)c(OC)cc2c1-c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 4-(3,4-dimethoxyphenyl)-2-[(1-ethylimidazol-2-yl)sulfanylmethyl]-6,7-dimethoxyquinoline-3-carboxylate?
The InChIKey is UQFKLCWCRMCXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O6S/c1-7-31-12-11-29-28(31)38-16-20-26(27(32)37-8-2)25(17-9-10-21(33-3)22(13-17)34-4)18-14-23(35-5)24(36-6)15-19(18)30-20/h9-15H,7-8,16H2,1-6H3.
What are the key properties of ethyl 4-(3,4-dimethoxyphenyl)-2-[(1-ethylimidazol-2-yl)sulfanylmethyl]-6,7-dimethoxyquinoline-3-carboxylate?
ethyl 4-(3,4-dimethoxyphenyl)-2-[(1-ethylimidazol-2-yl)sulfanylmethyl]-6,7-dimethoxyquinoline-3-carboxylate has a molecular weight of 537.64 g/mol, XLogP of 5.62, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-dimethoxyphenyl)-2-[(1-ethylimidazol-2-yl)sulfanylmethyl]-6,7-dimethoxyquinoline-3-carboxylate is sourced from PubChem (CID 10626209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).