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

C21H21NO3S — CID 2810791

IUPACmethyl 2-methyl-4-(3-methyl-1-benzothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1sc2ccccc2c1C
InChIInChI=1S/C21H21NO3S/c1-11-13-7-4-5-10-16(13)26-20(11)19-17(21(24)25-3)12(2)22-14-8-6-9-15(23)18(14)19/h4-5,7,10,19,22H,6,8-9H2,1-3H3
InChIKeyXOJPHIUZPMSGLB-UHFFFAOYSA-N
MW367.47 g/mol
LogP4.35
Rot. Bonds2

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

methyl 2-methyl-4-(3-methyl-1-benzothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2810791) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is methyl 2-methyl-4-(3-methyl-1-benzothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-4-(3-methyl-1-benzothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID2810791
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Namemethyl 2-methyl-4-(3-methyl-1-benzothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1sc2ccccc2c1C
InChIInChI=1S/C21H21NO3S/c1-11-13-7-4-5-10-16(13)26-20(11)19-17(21(24)25-3)12(2)22-14-8-6-9-15(23)18(14)19/h4-5,7,10,19,22H,6,8-9H2,1-3H3
InChIKeyXOJPHIUZPMSGLB-UHFFFAOYSA-N
XLogP4.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl (4S)-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 716545
methyl 2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2869771
methyl (4R)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 746997
methyl (4S)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1049412
methyl (4S)-4-(3-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1101400
methyl (4S)-2-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 981319
methyl (4S)-4-(4-acetyloxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1049462
ethyl 2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2763934
methyl 4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2847792
methyl (4R)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 721410
methyl (4S)-4-(1H-indol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 39312801
methyl (4R)-4-(1-ethyl-3-methylpyrazol-4-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51416486

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-(3-methyl-1-benzothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 2-methyl-4-(3-methyl-1-benzothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2810791) is methyl 2-methyl-4-(3-methyl-1-benzothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-4-(3-methyl-1-benzothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 2-methyl-4-(3-methyl-1-benzothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1sc2ccccc2c1C.
What is the InChIKey of methyl 2-methyl-4-(3-methyl-1-benzothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is XOJPHIUZPMSGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3S/c1-11-13-7-4-5-10-16(13)26-20(11)19-17(21(24)25-3)12(2)22-14-8-6-9-15(23)18(14)19/h4-5,7,10,19,22H,6,8-9H2,1-3H3.
What are the key properties of methyl 2-methyl-4-(3-methyl-1-benzothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
methyl 2-methyl-4-(3-methyl-1-benzothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 367.47 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-(3-methyl-1-benzothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2810791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).