propyl 2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C18H21NO3S — CID 651766

IUPACpropyl 2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cccs1
InChIInChI=1S/C18H21NO3S/c1-3-9-22-18(21)15-11(2)19-12-6-4-7-13(20)16(12)17(15)14-8-5-10-23-14/h5,8,10,17,19H,3-4,6-7,9H2,1-2H3
InChIKeySDOXQIJVULDNJQ-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.67
Rot. Bonds4

About propyl 2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

propyl 2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 651766) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is propyl 2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namepropyl 2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID651766
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Namepropyl 2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cccs1
InChIInChI=1S/C18H21NO3S/c1-3-9-22-18(21)15-11(2)19-12-6-4-7-13(20)16(12)17(15)14-8-5-10-23-14/h5,8,10,17,19H,3-4,6-7,9H2,1-2H3
InChIKeySDOXQIJVULDNJQ-UHFFFAOYSA-N
XLogP3.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze propyl 2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Related Compounds

3,5-Diethyl 1,4-dihydro-2,6-dimethyl-4-(2-thienyl)-3,5-pyridinedicarboxylate
CID 211447
Diisopropyl 2,6-dimethyl-4-(2-thienyl)-1,4-dihydro-3,5-pyridinedicarboxylate
CID 1116476
ethyl 2-amino-4-(3-methyl-2-thienyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate
CID 3250009
3,5-Dimethyl 2,6-dimethyl-4-(thiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 619188
Dimethyl 2,6-dimethyl-4-(3-ME-2-thienyl)-1,4-dihydro-3,5-pyridinedicarboxylate
CID 698099
Ethyl 2,7,7-trimethyl-5-oxo-4-(3-thienyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CID 2830980
ethyl 2-amino-5-oxo-4-(thiophen-2-yl)-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate
CID 2858017
methyl 2-amino-7,7-dimethyl-5-oxo-4-(thiophen-2-yl)-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate
CID 2889709
Ethyl 4-[5-iodo-2-(methylsulfanyl)-3-thienyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CID 4129895
Ethyl 2-methyl-5-oxo-4-(2-thienyl)-1,4,6,7,8-pentahydroquinoline-3-carboxylate
CID 2859008
Diallyl 2,6-dimethyl-4-(2-thienyl)-1,4-dihydro-3,5-pyridinedicarboxylate
CID 2891805
Diethyl 2,6-dimethyl-4-(3-methyl-2-thienyl)-1,4-dihydro-3,5-pyridinedicarboxylate
CID 741915

Frequently Asked Questions

What is the IUPAC name of propyl 2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of propyl 2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 651766) is propyl 2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for propyl 2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for propyl 2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cccs1.
What is the InChIKey of propyl 2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is SDOXQIJVULDNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-3-9-22-18(21)15-11(2)19-12-6-4-7-13(20)16(12)17(15)14-8-5-10-23-14/h5,8,10,17,19H,3-4,6-7,9H2,1-2H3.
What are the key properties of propyl 2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
propyl 2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 331.44 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 651766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).