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

C29H33N3O6S — CID 10626517

IUPACethyl 4-(3,4-dimethoxyphenyl)-6,7-diethoxy-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(CSc2nccn2C)nc2cc(OCC)c(OCC)cc2c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C29H33N3O6S/c1-7-36-24-15-19-20(16-25(24)37-8-2)31-21(17-39-29-30-12-13-32(29)4)27(28(33)38-9-3)26(19)18-10-11-22(34-5)23(14-18)35-6/h10-16H,7-9,17H2,1-6H3
InChIKeyYUVBBOWZSDOECJ-UHFFFAOYSA-N
MW551.67 g/mol
LogP5.92
Rot. Bonds12

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

ethyl 4-(3,4-dimethoxyphenyl)-6,7-diethoxy-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate (PubChem CID 10626517) has the molecular formula C29H33N3O6S and a molecular weight of 551.67 g/mol. Its IUPAC name is ethyl 4-(3,4-dimethoxyphenyl)-6,7-diethoxy-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,4-dimethoxyphenyl)-6,7-diethoxy-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate
PubChem CID10626517
Molecular FormulaC29H33N3O6S
Molecular Weight551.67 g/mol
Exact Mass551.21
IUPAC Nameethyl 4-(3,4-dimethoxyphenyl)-6,7-diethoxy-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(CSc2nccn2C)nc2cc(OCC)c(OCC)cc2c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C29H33N3O6S/c1-7-36-24-15-19-20(16-25(24)37-8-2)31-21(17-39-29-30-12-13-32(29)4)27(28(33)38-9-3)26(19)18-10-11-22(34-5)23(14-18)35-6/h10-16H,7-9,17H2,1-6H3
InChIKeyYUVBBOWZSDOECJ-UHFFFAOYSA-N
XLogP5.92
TPSA93.93 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.67
LogP ≤ 55.92
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)-6,7-diethoxy-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate?
The IUPAC name of ethyl 4-(3,4-dimethoxyphenyl)-6,7-diethoxy-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate (CID 10626517) is ethyl 4-(3,4-dimethoxyphenyl)-6,7-diethoxy-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(3,4-dimethoxyphenyl)-6,7-diethoxy-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(3,4-dimethoxyphenyl)-6,7-diethoxy-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate is CCOC(=O)c1c(CSc2nccn2C)nc2cc(OCC)c(OCC)cc2c1-c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 4-(3,4-dimethoxyphenyl)-6,7-diethoxy-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate?
The InChIKey is YUVBBOWZSDOECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O6S/c1-7-36-24-15-19-20(16-25(24)37-8-2)31-21(17-39-29-30-12-13-32(29)4)27(28(33)38-9-3)26(19)18-10-11-22(34-5)23(14-18)35-6/h10-16H,7-9,17H2,1-6H3.
What are the key properties of ethyl 4-(3,4-dimethoxyphenyl)-6,7-diethoxy-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate?
ethyl 4-(3,4-dimethoxyphenyl)-6,7-diethoxy-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate has a molecular weight of 551.67 g/mol, XLogP of 5.92, 12 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)-6,7-diethoxy-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinoline-3-carboxylate is sourced from PubChem (CID 10626517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).