methyl 2-methyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C24H25NO3S2 — CID 2909439

IUPACmethyl 2-methyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccccc3)C2)C1c1cc(C)sc1SC
InChIInChI=1S/C24H25NO3S2/c1-13-10-17(24(29-4)30-13)21-20(23(27)28-3)14(2)25-18-11-16(12-19(26)22(18)21)15-8-6-5-7-9-15/h5-10,16,21,25H,11-12H2,1-4H3
InChIKeyQSWKHWCARMUOIP-UHFFFAOYSA-N
MW439.60 g/mol
LogP5.31
Rot. Bonds4

About methyl 2-methyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

methyl 2-methyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2909439) has the molecular formula C24H25NO3S2 and a molecular weight of 439.60 g/mol. Its IUPAC name is methyl 2-methyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID2909439
Molecular FormulaC24H25NO3S2
Molecular Weight439.60 g/mol
Exact Mass439.13
IUPAC Namemethyl 2-methyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccccc3)C2)C1c1cc(C)sc1SC
InChIInChI=1S/C24H25NO3S2/c1-13-10-17(24(29-4)30-13)21-20(23(27)28-3)14(2)25-18-11-16(12-19(26)22(18)21)15-8-6-5-7-9-15/h5-10,16,21,25H,11-12H2,1-4H3
InChIKeyQSWKHWCARMUOIP-UHFFFAOYSA-N
XLogP5.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-methyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Related Compounds

Ethyl 2,7,7-trimethyl-5-oxo-4-(3-thienyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CID 2830980
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
Methyl 2,7,7-trimethyl-5-oxo-4-(thiophen-3-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2872998
Methyl 2-methyl-5-oxo-7-(thiophen-2-yl)-4-(thiophen-3-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2894685
Ethyl 2-methyl-5-oxo-4,7-di(thiophen-2-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 3146836
2-Ethoxyethyl 2-methyl-5-oxo-7-(thiophen-2-yl)-4-(thiophen-3-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2917230
Isobutyl 2-methyl-5-oxo-4-(3-thienyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CID 3146829
Ethyl 2-methyl-5-oxo-4-(3-thienyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CID 2845069
2-methylpropyl 4-(2-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2906322
2-Methoxyethyl 2-methyl-5-oxo-7-(thiophen-2-yl)-4-(thiophen-3-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 644922
Propyl 2-methyl-5-oxo-4-(thiophen-2-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 651766

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 2-methyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2909439) is methyl 2-methyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 2-methyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccccc3)C2)C1c1cc(C)sc1SC.
What is the InChIKey of methyl 2-methyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is QSWKHWCARMUOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO3S2/c1-13-10-17(24(29-4)30-13)21-20(23(27)28-3)14(2)25-18-11-16(12-19(26)22(18)21)15-8-6-5-7-9-15/h5-10,16,21,25H,11-12H2,1-4H3.
What are the key properties of methyl 2-methyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
methyl 2-methyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 439.60 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2909439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).