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

C22H27NO3S — CID 2873382

IUPACcyclohexyl 2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC2CCCCC2)C(c2ccc(C)s2)C2=C(CCCC2=O)N1
InChIInChI=1S/C22H27NO3S/c1-13-11-12-18(27-13)21-19(22(25)26-15-7-4-3-5-8-15)14(2)23-16-9-6-10-17(24)20(16)21/h11-12,15,21,23H,3-10H2,1-2H3
InChIKeyCZPLLMHQLZPDJH-UHFFFAOYSA-N
MW385.53 g/mol
LogP4.90
Rot. Bonds3

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

cyclohexyl 2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2873382) has the molecular formula C22H27NO3S and a molecular weight of 385.53 g/mol. Its IUPAC name is cyclohexyl 2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namecyclohexyl 2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID2873382
Molecular FormulaC22H27NO3S
Molecular Weight385.53 g/mol
Exact Mass385.17
IUPAC Namecyclohexyl 2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC2CCCCC2)C(c2ccc(C)s2)C2=C(CCCC2=O)N1
InChIInChI=1S/C22H27NO3S/c1-13-11-12-18(27-13)21-19(22(25)26-15-7-4-3-5-8-15)14(2)23-16-9-6-10-17(24)20(16)21/h11-12,15,21,23H,3-10H2,1-2H3
InChIKeyCZPLLMHQLZPDJH-UHFFFAOYSA-N
XLogP4.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

cyclopentyl (4S)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1015704
cyclohexyl 4-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3751297
cyclohexyl (4R)-2-methyl-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1349725
cyclohexyl (4R)-4-(2-iodophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1083442
3-O-cyclohexyl 6-O-methyl 2,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 2960185
cyclopentyl (4R)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1158373
cyclopentyl 4-(4-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2855825
cyclohexyl 4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2855463
cyclohexyl (4S)-4-(2-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1367719
cyclohexyl 4-(4-acetyloxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2847183
cycloheptyl 2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2917369
cyclopentyl 2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2869602

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of cyclohexyl 2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2873382) is cyclohexyl 2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for cyclohexyl 2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for cyclohexyl 2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OC2CCCCC2)C(c2ccc(C)s2)C2=C(CCCC2=O)N1.
What is the InChIKey of cyclohexyl 2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is CZPLLMHQLZPDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3S/c1-13-11-12-18(27-13)21-19(22(25)26-15-7-4-3-5-8-15)14(2)23-16-9-6-10-17(24)20(16)21/h11-12,15,21,23H,3-10H2,1-2H3.
What are the key properties of cyclohexyl 2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
cyclohexyl 2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 385.53 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2873382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).