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

C27H29N3O8S — CID 10578682

IUPACethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[(1-methylimidazol-2-yl)sulfonylmethyl]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(CS(=O)(=O)c2nccn2C)nc2cc(OC)c(OC)cc2c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C27H29N3O8S/c1-7-38-26(31)25-19(15-39(32,33)27-28-10-11-30(27)2)29-18-14-23(37-6)22(36-5)13-17(18)24(25)16-8-9-20(34-3)21(12-16)35-4/h8-14H,7,15H2,1-6H3
InChIKeyZVNHRKHUSQDLFY-UHFFFAOYSA-N
MW555.61 g/mol
LogP3.82
Rot. Bonds10

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

ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[(1-methylimidazol-2-yl)sulfonylmethyl]quinoline-3-carboxylate (PubChem CID 10578682) has the molecular formula C27H29N3O8S and a molecular weight of 555.61 g/mol. Its IUPAC name is ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[(1-methylimidazol-2-yl)sulfonylmethyl]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[(1-methylimidazol-2-yl)sulfonylmethyl]quinoline-3-carboxylate
PubChem CID10578682
Molecular FormulaC27H29N3O8S
Molecular Weight555.61 g/mol
Exact Mass555.17
IUPAC Nameethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[(1-methylimidazol-2-yl)sulfonylmethyl]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(CS(=O)(=O)c2nccn2C)nc2cc(OC)c(OC)cc2c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C27H29N3O8S/c1-7-38-26(31)25-19(15-39(32,33)27-28-10-11-30(27)2)29-18-14-23(37-6)22(36-5)13-17(18)24(25)16-8-9-20(34-3)21(12-16)35-4/h8-14H,7,15H2,1-6H3
InChIKeyZVNHRKHUSQDLFY-UHFFFAOYSA-N
XLogP3.82
TPSA128.07 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.61
LogP ≤ 53.82
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-[(1-methylimidazol-2-yl)sulfonylmethyl]quinoline-3-carboxylate?
The IUPAC name of ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[(1-methylimidazol-2-yl)sulfonylmethyl]quinoline-3-carboxylate (CID 10578682) is ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[(1-methylimidazol-2-yl)sulfonylmethyl]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[(1-methylimidazol-2-yl)sulfonylmethyl]quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[(1-methylimidazol-2-yl)sulfonylmethyl]quinoline-3-carboxylate is CCOC(=O)c1c(CS(=O)(=O)c2nccn2C)nc2cc(OC)c(OC)cc2c1-c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[(1-methylimidazol-2-yl)sulfonylmethyl]quinoline-3-carboxylate?
The InChIKey is ZVNHRKHUSQDLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O8S/c1-7-38-26(31)25-19(15-39(32,33)27-28-10-11-30(27)2)29-18-14-23(37-6)22(36-5)13-17(18)24(25)16-8-9-20(34-3)21(12-16)35-4/h8-14H,7,15H2,1-6H3.
What are the key properties of ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[(1-methylimidazol-2-yl)sulfonylmethyl]quinoline-3-carboxylate?
ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[(1-methylimidazol-2-yl)sulfonylmethyl]quinoline-3-carboxylate has a molecular weight of 555.61 g/mol, XLogP of 3.82, 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-[(1-methylimidazol-2-yl)sulfonylmethyl]quinoline-3-carboxylate is sourced from PubChem (CID 10578682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).