methyl 2-benzoyl-6-methyl-4-phenyl-4,5-dihydrothieno[2,3-b]pyridine-5-carboxylate

C23H19NO3S — CID 91060242

IUPACmethyl 2-benzoyl-6-methyl-4-phenyl-4,5-dihydrothieno[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)C1C(C)=Nc2sc(C(=O)c3ccccc3)cc2C1c1ccccc1
InChIInChI=1S/C23H19NO3S/c1-14-19(23(26)27-2)20(15-9-5-3-6-10-15)17-13-18(28-22(17)24-14)21(25)16-11-7-4-8-12-16/h3-13,19-20H,1-2H3
InChIKeyGYVWPRIVAOYDGB-UHFFFAOYSA-N
MW389.48 g/mol
LogP5.01
Rot. Bonds4

About methyl 2-benzoyl-6-methyl-4-phenyl-4,5-dihydrothieno[2,3-b]pyridine-5-carboxylate

methyl 2-benzoyl-6-methyl-4-phenyl-4,5-dihydrothieno[2,3-b]pyridine-5-carboxylate (PubChem CID 91060242) has the molecular formula C23H19NO3S and a molecular weight of 389.48 g/mol. Its IUPAC name is methyl 2-benzoyl-6-methyl-4-phenyl-4,5-dihydrothieno[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzoyl-6-methyl-4-phenyl-4,5-dihydrothieno[2,3-b]pyridine-5-carboxylate
PubChem CID91060242
Molecular FormulaC23H19NO3S
Molecular Weight389.48 g/mol
Exact Mass389.11
IUPAC Namemethyl 2-benzoyl-6-methyl-4-phenyl-4,5-dihydrothieno[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)C1C(C)=Nc2sc(C(=O)c3ccccc3)cc2C1c1ccccc1
InChIInChI=1S/C23H19NO3S/c1-14-19(23(26)27-2)20(15-9-5-3-6-10-15)17-13-18(28-22(17)24-14)21(25)16-11-7-4-8-12-16/h3-13,19-20H,1-2H3
InChIKeyGYVWPRIVAOYDGB-UHFFFAOYSA-N
XLogP5.01
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.48
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-benzoyl-6-methyl-4-phenyl-4,5,6,7-tetrahydrothieno[2,3-b]pyridine-5-carboxylate
CID 70316816
methyl 2-methyl-5-oxo-4-phenyl-4,7-dihydro-3H-furo[3,4-b]pyridine-3-carboxylate
CID 54161386
methyl 3-methyl-5-phenyl-6-thiophen-2-yl-4,5-dihydropyridazine-4-carboxylate
CID 56626852
methyl (4S,7S)-4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6960024
methyl (4S,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089859
methyl 2,6-dimethyl-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-4-phenyl-3,4-dihydropyridine-3-carboxylate
CID 54113969
methyl (4S,7R)-4-(2-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7459992
methyl (4S,7R)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6968617
methyl (4S,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6968619
dimethyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54464273
dimethyl (4R)-4-(4-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 6925959
methyl (4R,7R)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7168478

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzoyl-6-methyl-4-phenyl-4,5-dihydrothieno[2,3-b]pyridine-5-carboxylate?
The IUPAC name of methyl 2-benzoyl-6-methyl-4-phenyl-4,5-dihydrothieno[2,3-b]pyridine-5-carboxylate (CID 91060242) is methyl 2-benzoyl-6-methyl-4-phenyl-4,5-dihydrothieno[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 2-benzoyl-6-methyl-4-phenyl-4,5-dihydrothieno[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 2-benzoyl-6-methyl-4-phenyl-4,5-dihydrothieno[2,3-b]pyridine-5-carboxylate is COC(=O)C1C(C)=Nc2sc(C(=O)c3ccccc3)cc2C1c1ccccc1.
What is the InChIKey of methyl 2-benzoyl-6-methyl-4-phenyl-4,5-dihydrothieno[2,3-b]pyridine-5-carboxylate?
The InChIKey is GYVWPRIVAOYDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO3S/c1-14-19(23(26)27-2)20(15-9-5-3-6-10-15)17-13-18(28-22(17)24-14)21(25)16-11-7-4-8-12-16/h3-13,19-20H,1-2H3.
What are the key properties of methyl 2-benzoyl-6-methyl-4-phenyl-4,5-dihydrothieno[2,3-b]pyridine-5-carboxylate?
methyl 2-benzoyl-6-methyl-4-phenyl-4,5-dihydrothieno[2,3-b]pyridine-5-carboxylate has a molecular weight of 389.48 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzoyl-6-methyl-4-phenyl-4,5-dihydrothieno[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 91060242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).