methyl 7-(3-methoxyphenyl)-2-methylidene-5-oxo-4-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate

C23H23NO4S — CID 4057073

IUPACmethyl 7-(3-methoxyphenyl)-2-methylidene-5-oxo-4-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
SMILESC=C1NC2=C(C(=O)CC(c3cccc(OC)c3)C2)C(c2cccs2)C1C(=O)OC
InChIInChI=1S/C23H23NO4S/c1-13-20(23(26)28-3)22(19-8-5-9-29-19)21-17(24-13)11-15(12-18(21)25)14-6-4-7-16(10-14)27-2/h4-10,15,20,22,24H,1,11-12H2,2-3H3
InChIKeyKWCJXXHCNSXZOV-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.15
Rot. Bonds4

About methyl 7-(3-methoxyphenyl)-2-methylidene-5-oxo-4-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate

methyl 7-(3-methoxyphenyl)-2-methylidene-5-oxo-4-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate (PubChem CID 4057073) has the molecular formula C23H23NO4S and a molecular weight of 409.51 g/mol. Its IUPAC name is methyl 7-(3-methoxyphenyl)-2-methylidene-5-oxo-4-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-(3-methoxyphenyl)-2-methylidene-5-oxo-4-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
PubChem CID4057073
Molecular FormulaC23H23NO4S
Molecular Weight409.51 g/mol
Exact Mass409.13
IUPAC Namemethyl 7-(3-methoxyphenyl)-2-methylidene-5-oxo-4-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
SMILESC=C1NC2=C(C(=O)CC(c3cccc(OC)c3)C2)C(c2cccs2)C1C(=O)OC
InChIInChI=1S/C23H23NO4S/c1-13-20(23(26)28-3)22(19-8-5-9-29-19)21-17(24-13)11-15(12-18(21)25)14-6-4-7-16(10-14)27-2/h4-10,15,20,22,24H,1,11-12H2,2-3H3
InChIKeyKWCJXXHCNSXZOV-UHFFFAOYSA-N
XLogP4.15
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 7-(3-methoxyphenyl)-2-methylidene-5-oxo-4-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-methylidene-5-oxo-4-(3-phenoxyphenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4105981
ethyl 4-(3-methoxyphenyl)-2-methylidene-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4653530
ethyl 7-(3-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 23889015
(4S,7S)-4-(3-methoxyphenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413927
2-phenylethyl 2-methylidene-5-oxo-4,7-dithiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 3587726
dimethyl (4S,6S,7R)-4-(3-methoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51708511
2-phenoxyethyl 2-methylidene-5-oxo-7-thiophen-2-yl-4-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 3372359
propan-2-yl 2-methylidene-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4752217
propan-2-yl 4-(2-methoxyphenyl)-2-methylidene-5-oxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 3617839
ethyl 4-(4-methoxyphenyl)-2-methylidene-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 5103097
2-ethylsulfanylethyl 7-(3-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2936359
ethyl 4-(2,5-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4749255

Frequently Asked Questions

What is the IUPAC name of methyl 7-(3-methoxyphenyl)-2-methylidene-5-oxo-4-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The IUPAC name of methyl 7-(3-methoxyphenyl)-2-methylidene-5-oxo-4-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate (CID 4057073) is methyl 7-(3-methoxyphenyl)-2-methylidene-5-oxo-4-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate.
What is the SMILES notation for methyl 7-(3-methoxyphenyl)-2-methylidene-5-oxo-4-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The canonical SMILES for methyl 7-(3-methoxyphenyl)-2-methylidene-5-oxo-4-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate is C=C1NC2=C(C(=O)CC(c3cccc(OC)c3)C2)C(c2cccs2)C1C(=O)OC.
What is the InChIKey of methyl 7-(3-methoxyphenyl)-2-methylidene-5-oxo-4-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The InChIKey is KWCJXXHCNSXZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4S/c1-13-20(23(26)28-3)22(19-8-5-9-29-19)21-17(24-13)11-15(12-18(21)25)14-6-4-7-16(10-14)27-2/h4-10,15,20,22,24H,1,11-12H2,2-3H3.
What are the key properties of methyl 7-(3-methoxyphenyl)-2-methylidene-5-oxo-4-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
methyl 7-(3-methoxyphenyl)-2-methylidene-5-oxo-4-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate has a molecular weight of 409.51 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(3-methoxyphenyl)-2-methylidene-5-oxo-4-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate is sourced from PubChem (CID 4057073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).