ethyl (4R,4aS)-4-(1,3-diphenylpyrazol-4-yl)-3-methyl-5-oxo-4a,6,7,9-tetrahydro-4H-thieno[2,3-b]quinoline-2-carboxylate

C30H27N3O3S — CID 2354204

IUPACethyl (4R,4aS)-4-(1,3-diphenylpyrazol-4-yl)-3-methyl-5-oxo-4a,6,7,9-tetrahydro-4H-thieno[2,3-b]quinoline-2-carboxylate
SMILESCCOC(=O)c1sc2c(c1C)[C@@H](c1cn(-c3ccccc3)nc1-c1ccccc1)[C@@H]1C(=O)CCC=C1N2
InChIInChI=1S/C30H27N3O3S/c1-3-36-30(35)28-18(2)24-25(26-22(31-29(24)37-28)15-10-16-23(26)34)21-17-33(20-13-8-5-9-14-20)32-27(21)19-11-6-4-7-12-19/h4-9,11-15,17,25-26,31H,3,10,16H2,1-2H3/t25-,26+/m1/s1
InChIKeyLZEPARSGNAFPFP-FTJBHMTQSA-N
MW509.63 g/mol
LogP6.51
Rot. Bonds5

About ethyl (4R,4aS)-4-(1,3-diphenylpyrazol-4-yl)-3-methyl-5-oxo-4a,6,7,9-tetrahydro-4H-thieno[2,3-b]quinoline-2-carboxylate

ethyl (4R,4aS)-4-(1,3-diphenylpyrazol-4-yl)-3-methyl-5-oxo-4a,6,7,9-tetrahydro-4H-thieno[2,3-b]quinoline-2-carboxylate (PubChem CID 2354204) has the molecular formula C30H27N3O3S and a molecular weight of 509.63 g/mol. Its IUPAC name is ethyl (4R,4aS)-4-(1,3-diphenylpyrazol-4-yl)-3-methyl-5-oxo-4a,6,7,9-tetrahydro-4H-thieno[2,3-b]quinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl (4R,4aS)-4-(1,3-diphenylpyrazol-4-yl)-3-methyl-5-oxo-4a,6,7,9-tetrahydro-4H-thieno[2,3-b]quinoline-2-carboxylate
PubChem CID2354204
Molecular FormulaC30H27N3O3S
Molecular Weight509.63 g/mol
Exact Mass509.18
IUPAC Nameethyl (4R,4aS)-4-(1,3-diphenylpyrazol-4-yl)-3-methyl-5-oxo-4a,6,7,9-tetrahydro-4H-thieno[2,3-b]quinoline-2-carboxylate
SMILESCCOC(=O)c1sc2c(c1C)[C@@H](c1cn(-c3ccccc3)nc1-c1ccccc1)[C@@H]1C(=O)CCC=C1N2
InChIInChI=1S/C30H27N3O3S/c1-3-36-30(35)28-18(2)24-25(26-22(31-29(24)37-28)15-10-16-23(26)34)21-17-33(20-13-8-5-9-14-20)32-27(21)19-11-6-4-7-12-19/h4-9,11-15,17,25-26,31H,3,10,16H2,1-2H3/t25-,26+/m1/s1
InChIKeyLZEPARSGNAFPFP-FTJBHMTQSA-N
XLogP6.51
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.63
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (4R,4aS)-4-(1,3-diphenylpyrazol-4-yl)-3-methyl-5-oxo-4a,6,7,9-tetrahydro-4H-thieno[2,3-b]quinoline-2-carboxylate with MolForge

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Related Compounds

ethyl 3,4-dimethyl-6-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4037283
ethyl 4-(1,3-diphenylpyrazol-4-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2856808
ethyl (6R)-3-(4-chlorophenyl)-6-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2537992
ethyl (4R)-4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1284292
ethyl 4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4044060
ethyl 4-(1,3-diphenylpyrazol-4-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
CID 21178583
(5R,5aS)-5-(1,3-diphenylpyrazol-4-yl)-8,8-dimethyl-5,5a,7,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 2349396
ethyl (4S)-6-methyl-2-oxo-4-[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41042737
methyl 4-(1,3-diphenylpyrazol-4-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3385960
ethyl 4-cyclopropyl-1-phenylpyrazole-3-carboxylate
CID 22267745
diethyl 2,6-dimethyl-4-[3-[3-(oxidoamino)phenyl]-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 140600717
dipropan-2-yl 4-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4556579

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,4aS)-4-(1,3-diphenylpyrazol-4-yl)-3-methyl-5-oxo-4a,6,7,9-tetrahydro-4H-thieno[2,3-b]quinoline-2-carboxylate?
The IUPAC name of ethyl (4R,4aS)-4-(1,3-diphenylpyrazol-4-yl)-3-methyl-5-oxo-4a,6,7,9-tetrahydro-4H-thieno[2,3-b]quinoline-2-carboxylate (CID 2354204) is ethyl (4R,4aS)-4-(1,3-diphenylpyrazol-4-yl)-3-methyl-5-oxo-4a,6,7,9-tetrahydro-4H-thieno[2,3-b]quinoline-2-carboxylate.
What is the SMILES notation for ethyl (4R,4aS)-4-(1,3-diphenylpyrazol-4-yl)-3-methyl-5-oxo-4a,6,7,9-tetrahydro-4H-thieno[2,3-b]quinoline-2-carboxylate?
The canonical SMILES for ethyl (4R,4aS)-4-(1,3-diphenylpyrazol-4-yl)-3-methyl-5-oxo-4a,6,7,9-tetrahydro-4H-thieno[2,3-b]quinoline-2-carboxylate is CCOC(=O)c1sc2c(c1C)[C@@H](c1cn(-c3ccccc3)nc1-c1ccccc1)[C@@H]1C(=O)CCC=C1N2.
What is the InChIKey of ethyl (4R,4aS)-4-(1,3-diphenylpyrazol-4-yl)-3-methyl-5-oxo-4a,6,7,9-tetrahydro-4H-thieno[2,3-b]quinoline-2-carboxylate?
The InChIKey is LZEPARSGNAFPFP-FTJBHMTQSA-N. The full InChI is InChI=1S/C30H27N3O3S/c1-3-36-30(35)28-18(2)24-25(26-22(31-29(24)37-28)15-10-16-23(26)34)21-17-33(20-13-8-5-9-14-20)32-27(21)19-11-6-4-7-12-19/h4-9,11-15,17,25-26,31H,3,10,16H2,1-2H3/t25-,26+/m1/s1.
What are the key properties of ethyl (4R,4aS)-4-(1,3-diphenylpyrazol-4-yl)-3-methyl-5-oxo-4a,6,7,9-tetrahydro-4H-thieno[2,3-b]quinoline-2-carboxylate?
ethyl (4R,4aS)-4-(1,3-diphenylpyrazol-4-yl)-3-methyl-5-oxo-4a,6,7,9-tetrahydro-4H-thieno[2,3-b]quinoline-2-carboxylate has a molecular weight of 509.63 g/mol, XLogP of 6.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,4aS)-4-(1,3-diphenylpyrazol-4-yl)-3-methyl-5-oxo-4a,6,7,9-tetrahydro-4H-thieno[2,3-b]quinoline-2-carboxylate is sourced from PubChem (CID 2354204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).