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

C22H23NO3S2 — CID 4752217

IUPACpropan-2-yl 2-methylidene-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
SMILESC=C1NC2=C(C(=O)CC(c3cccs3)C2)C(c2ccsc2)C1C(=O)OC(C)C
InChIInChI=1S/C22H23NO3S2/c1-12(2)26-22(25)19-13(3)23-16-9-15(18-5-4-7-28-18)10-17(24)21(16)20(19)14-6-8-27-11-14/h4-8,11-12,15,19-20,23H,3,9-10H2,1-2H3
InChIKeyNROMRYIOIQOUOU-UHFFFAOYSA-N
MW413.56 g/mol
LogP4.98
Rot. Bonds4

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

propan-2-yl 2-methylidene-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate (PubChem CID 4752217) has the molecular formula C22H23NO3S2 and a molecular weight of 413.56 g/mol. Its IUPAC name is propan-2-yl 2-methylidene-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-methylidene-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
PubChem CID4752217
Molecular FormulaC22H23NO3S2
Molecular Weight413.56 g/mol
Exact Mass413.11
IUPAC Namepropan-2-yl 2-methylidene-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
SMILESC=C1NC2=C(C(=O)CC(c3cccs3)C2)C(c2ccsc2)C1C(=O)OC(C)C
InChIInChI=1S/C22H23NO3S2/c1-12(2)26-22(25)19-13(3)23-16-9-15(18-5-4-7-28-18)10-17(24)21(16)20(19)14-6-8-27-11-14/h4-8,11-12,15,19-20,23H,3,9-10H2,1-2H3
InChIKeyNROMRYIOIQOUOU-UHFFFAOYSA-N
XLogP4.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
propan-2-yl 2-methylidene-5-oxo-4,7-diphenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4992029
methyl 2-methylidene-5-oxo-4-(3-phenoxyphenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4105981
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
2-phenylethyl 2-methylidene-5-oxo-4,7-dithiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 3587726
methyl 7-(3-methoxyphenyl)-2-methylidene-5-oxo-4-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4057073
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
2-methylpropyl (4S,7R)-2-methyl-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1347547
benzyl 4-(1,3-benzodioxol-5-yl)-2-methylidene-5-oxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4752334
(4-methoxyphenyl)methyl (4S,7S)-2-methyl-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1313516
(4-methoxyphenyl)methyl (4R,7R)-2-methyl-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1313515
propan-2-yl 7-(3,4-dimethoxyphenyl)-2-methylidene-4-(4-nitrophenyl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4754764

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-methylidene-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The IUPAC name of 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) is propan-2-yl 2-methylidene-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-methylidene-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The canonical SMILES for propan-2-yl 2-methylidene-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate is C=C1NC2=C(C(=O)CC(c3cccs3)C2)C(c2ccsc2)C1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-methylidene-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The InChIKey is NROMRYIOIQOUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3S2/c1-12(2)26-22(25)19-13(3)23-16-9-15(18-5-4-7-28-18)10-17(24)21(16)20(19)14-6-8-27-11-14/h4-8,11-12,15,19-20,23H,3,9-10H2,1-2H3.
What are the key properties of propan-2-yl 2-methylidene-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
propan-2-yl 2-methylidene-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate has a molecular weight of 413.56 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-methylidene-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate is sourced from PubChem (CID 4752217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).