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

C25H27NO4S — CID 3617839

IUPACpropan-2-yl 4-(2-methoxyphenyl)-2-methylidene-5-oxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
SMILESC=C1NC2=C(C(=O)CC(c3cccs3)C2)C(c2ccccc2OC)C1C(=O)OC(C)C
InChIInChI=1S/C25H27NO4S/c1-14(2)30-25(28)22-15(3)26-18-12-16(21-10-7-11-31-21)13-19(27)24(18)23(22)17-8-5-6-9-20(17)29-4/h5-11,14,16,22-23,26H,3,12-13H2,1-2,4H3
InChIKeyLJEZYEGINJBDTM-UHFFFAOYSA-N
MW437.56 g/mol
LogP4.93
Rot. Bonds5

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

propan-2-yl 4-(2-methoxyphenyl)-2-methylidene-5-oxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate (PubChem CID 3617839) has the molecular formula C25H27NO4S and a molecular weight of 437.56 g/mol. Its IUPAC name is propan-2-yl 4-(2-methoxyphenyl)-2-methylidene-5-oxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(2-methoxyphenyl)-2-methylidene-5-oxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
PubChem CID3617839
Molecular FormulaC25H27NO4S
Molecular Weight437.56 g/mol
Exact Mass437.17
IUPAC Namepropan-2-yl 4-(2-methoxyphenyl)-2-methylidene-5-oxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
SMILESC=C1NC2=C(C(=O)CC(c3cccs3)C2)C(c2ccccc2OC)C1C(=O)OC(C)C
InChIInChI=1S/C25H27NO4S/c1-14(2)30-25(28)22-15(3)26-18-12-16(21-10-7-11-31-21)13-19(27)24(18)23(22)17-8-5-6-9-20(17)29-4/h5-11,14,16,22-23,26H,3,12-13H2,1-2,4H3
InChIKeyLJEZYEGINJBDTM-UHFFFAOYSA-N
XLogP4.93
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
(4S,7R)-4-(2-methoxyphenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7269192
propan-2-yl 2-methylidene-5-oxo-4,7-diphenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4992029
2-phenylethyl 2-methylidene-5-oxo-4,7-dithiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 3587726
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
methyl 2-methylidene-5-oxo-4-(3-phenoxyphenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4105981
methyl 7-(3-methoxyphenyl)-2-methylidene-5-oxo-4-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4057073
ethyl 4-(2-methoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4058936
2-propan-2-yloxyethyl 2-methylidene-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 5194171
propan-2-yl 4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3632044
2-propan-2-yloxyethyl 4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 4287898
propan-2-yl 4-(2-methoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 3617840

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(2-methoxyphenyl)-2-methylidene-5-oxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The IUPAC name of 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) is propan-2-yl 4-(2-methoxyphenyl)-2-methylidene-5-oxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate.
What is the SMILES notation for propan-2-yl 4-(2-methoxyphenyl)-2-methylidene-5-oxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The canonical SMILES for propan-2-yl 4-(2-methoxyphenyl)-2-methylidene-5-oxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate is C=C1NC2=C(C(=O)CC(c3cccs3)C2)C(c2ccccc2OC)C1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 4-(2-methoxyphenyl)-2-methylidene-5-oxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The InChIKey is LJEZYEGINJBDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO4S/c1-14(2)30-25(28)22-15(3)26-18-12-16(21-10-7-11-31-21)13-19(27)24(18)23(22)17-8-5-6-9-20(17)29-4/h5-11,14,16,22-23,26H,3,12-13H2,1-2,4H3.
What are the key properties of propan-2-yl 4-(2-methoxyphenyl)-2-methylidene-5-oxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
propan-2-yl 4-(2-methoxyphenyl)-2-methylidene-5-oxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate has a molecular weight of 437.56 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(2-methoxyphenyl)-2-methylidene-5-oxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate is sourced from PubChem (CID 3617839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).