(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

C29H26FNO4S — CID 1262431

IUPAC(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
SMILESCOc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4cccs4)C3)[C@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C29H26FNO4S/c1-17-26(29(33)35-16-18-5-11-22(34-2)12-6-18)27(19-7-9-21(30)10-8-19)28-23(31-17)14-20(15-24(28)32)25-4-3-13-36-25/h3-13,20,27,31H,14-16H2,1-2H3/t20-,27-/m0/s1
InChIKeyGMCHOUSGMQMIQM-DCFHFQCYSA-N
MW503.60 g/mol
LogP6.00
Rot. Bonds6

About (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

(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 (PubChem CID 1262431) has the molecular formula C29H26FNO4S and a molecular weight of 503.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID1262431
Molecular FormulaC29H26FNO4S
Molecular Weight503.60 g/mol
Exact Mass503.16
IUPAC Name(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
SMILESCOc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4cccs4)C3)[C@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C29H26FNO4S/c1-17-26(29(33)35-16-18-5-11-22(34-2)12-6-18)27(19-7-9-21(30)10-8-19)28-23(31-17)14-20(15-24(28)32)25-4-3-13-36-25/h3-13,20,27,31H,14-16H2,1-2H3/t20-,27-/m0/s1
InChIKeyGMCHOUSGMQMIQM-DCFHFQCYSA-N
XLogP6.00
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(4-methoxyphenyl)methyl (4R,7R)-4-(4-chlorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1262570
(4-methoxyphenyl)methyl (4S,7S)-2-methyl-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1313516
(4-methoxyphenyl)methyl (4R,7R)-2-methyl-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1313515
(4-methoxyphenyl)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 1073801
benzyl (4S,7R)-4-(4-fluorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1361284
benzyl (4R,7S)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1325557
(4-methoxyphenyl)methyl 7-(furan-2-yl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2948969
(4-methoxyphenyl)methyl (4S,7R)-7-(4-fluorophenyl)-4-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1307414
benzyl (4S,7R)-7-(4-methoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1268671
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-(4-fluorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1158365
2-methylpropyl (4S,7R)-4-(4-acetyloxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1073463

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4cccs4)C3)[C@H]2c2ccc(F)cc2)cc1.
What is the InChIKey of (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?
The InChIKey is GMCHOUSGMQMIQM-DCFHFQCYSA-N. The full InChI is InChI=1S/C29H26FNO4S/c1-17-26(29(33)35-16-18-5-11-22(34-2)12-6-18)27(19-7-9-21(30)10-8-19)28-23(31-17)14-20(15-24(28)32)25-4-3-13-36-25/h3-13,20,27,31H,14-16H2,1-2H3/t20-,27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 503.60 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 1262431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).