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

C22H19F2NO3S — CID 1073336

IUPACmethyl (4S,7S)-4-(3,4-difluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C22H19F2NO3S/c1-11-19(22(27)28-2)20(12-5-6-14(23)15(24)8-12)21-16(25-11)9-13(10-17(21)26)18-4-3-7-29-18/h3-8,13,20,25H,9-10H2,1-2H3/t13-,20+/m0/s1
InChIKeyWAYXGLQGJURRTP-RNODOKPDSA-N
MW415.46 g/mol
LogP4.56
Rot. Bonds3

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

methyl (4S,7S)-4-(3,4-difluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1073336) has the molecular formula C22H19F2NO3S and a molecular weight of 415.46 g/mol. Its IUPAC name is methyl (4S,7S)-4-(3,4-difluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S,7S)-4-(3,4-difluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID1073336
Molecular FormulaC22H19F2NO3S
Molecular Weight415.46 g/mol
Exact Mass415.11
IUPAC Namemethyl (4S,7S)-4-(3,4-difluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C22H19F2NO3S/c1-11-19(22(27)28-2)20(12-5-6-14(23)15(24)8-12)21-16(25-11)9-13(10-17(21)26)18-4-3-7-29-18/h3-8,13,20,25H,9-10H2,1-2H3/t13-,20+/m0/s1
InChIKeyWAYXGLQGJURRTP-RNODOKPDSA-N
XLogP4.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

methyl 4-(3,4-dichlorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2898276
methyl (4R,7R)-2-methyl-5-oxo-4-(3-phenoxyphenyl)-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1043628
methyl (4S,7R)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1313342
methyl (4R,7R)-2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1039590
2-methoxyethyl 4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3149807
methyl (4R,7S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1319860
methyl (4R,7S)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1073333
methyl 2-methyl-5-oxo-7-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2944582
methyl 4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2944263
cyclopentyl (4R,7S)-4-(3-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1043946
propan-2-yl (4R,7S)-2-methyl-4-naphthalen-2-yl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1319769
(4-methoxyphenyl)methyl (4R,7S)-4-(4-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1262431

Frequently Asked Questions

What is the IUPAC name of methyl (4S,7S)-4-(3,4-difluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of methyl (4S,7S)-4-(3,4-difluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1073336) is methyl (4S,7S)-4-(3,4-difluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl (4S,7S)-4-(3,4-difluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl (4S,7S)-4-(3,4-difluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(F)c(F)c1.
What is the InChIKey of methyl (4S,7S)-4-(3,4-difluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is WAYXGLQGJURRTP-RNODOKPDSA-N. The full InChI is InChI=1S/C22H19F2NO3S/c1-11-19(22(27)28-2)20(12-5-6-14(23)15(24)8-12)21-16(25-11)9-13(10-17(21)26)18-4-3-7-29-18/h3-8,13,20,25H,9-10H2,1-2H3/t13-,20+/m0/s1.
What are the key properties of methyl (4S,7S)-4-(3,4-difluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
methyl (4S,7S)-4-(3,4-difluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 415.46 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,7S)-4-(3,4-difluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1073336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).