methyl (4S)-4-[4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C24H23ClFNO4S — CID 996888

IUPACmethyl (4S)-4-[4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(COc2ccc(F)cc2Cl)c(C)s1
InChIInChI=1S/C24H23ClFNO4S/c1-12-21(24(29)30-3)23(22-17(27-12)5-4-6-18(22)28)20-9-14(13(2)32-20)11-31-19-8-7-15(26)10-16(19)25/h7-10,23,27H,4-6,11H2,1-3H3/t23-/m1/s1
InChIKeyUNGRSTTUHHKJII-HSZRJFAPSA-N
MW475.97 g/mol
LogP5.57
Rot. Bonds5

About methyl (4S)-4-[4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

methyl (4S)-4-[4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 996888) has the molecular formula C24H23ClFNO4S and a molecular weight of 475.97 g/mol. Its IUPAC name is methyl (4S)-4-[4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-[4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID996888
Molecular FormulaC24H23ClFNO4S
Molecular Weight475.97 g/mol
Exact Mass475.10
IUPAC Namemethyl (4S)-4-[4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(COc2ccc(F)cc2Cl)c(C)s1
InChIInChI=1S/C24H23ClFNO4S/c1-12-21(24(29)30-3)23(22-17(27-12)5-4-6-18(22)28)20-9-14(13(2)32-20)11-31-19-8-7-15(26)10-16(19)25/h7-10,23,27H,4-6,11H2,1-3H3/t23-/m1/s1
InChIKeyUNGRSTTUHHKJII-HSZRJFAPSA-N
XLogP5.57
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.97
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (4S)-4-[4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Related Compounds

methyl 4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3151522
ethyl (4S)-4-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 995143
ethyl (4S)-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 994435
methyl (4S)-4-[4-(benzimidazol-1-ylmethyl)-5-methylthiophen-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51505737
methyl (4R)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 746997
ethyl (4S)-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1043052
methyl (4S)-2-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 981319
methyl 4-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2892239
methyl (4S)-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 716545
4-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 4252668
methyl (4S)-4-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51552436
methyl (4R)-4-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 995844

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of methyl (4S)-4-[4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 996888) is methyl (4S)-4-[4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl (4S)-4-[4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl (4S)-4-[4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(COc2ccc(F)cc2Cl)c(C)s1.
What is the InChIKey of methyl (4S)-4-[4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is UNGRSTTUHHKJII-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H23ClFNO4S/c1-12-21(24(29)30-3)23(22-17(27-12)5-4-6-18(22)28)20-9-14(13(2)32-20)11-31-19-8-7-15(26)10-16(19)25/h7-10,23,27H,4-6,11H2,1-3H3/t23-/m1/s1.
What are the key properties of methyl (4S)-4-[4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
methyl (4S)-4-[4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 475.97 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-[4-[(2-chloro-4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 996888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).