methyl 2-benzoyl-6-methyl-4-phenyl-4,5,6,7-tetrahydrothieno[2,3-b]pyridine-5-carboxylate

C23H21NO3S — CID 70316816

IUPACmethyl 2-benzoyl-6-methyl-4-phenyl-4,5,6,7-tetrahydrothieno[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)C1C(C)Nc2sc(C(=O)c3ccccc3)cc2C1c1ccccc1
InChIInChI=1S/C23H21NO3S/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/h3-14,19-20,24H,1-2H3
InChIKeyABFOWDJSDDDRFZ-UHFFFAOYSA-N
MW391.49 g/mol
LogP4.71
Rot. Bonds4

About methyl 2-benzoyl-6-methyl-4-phenyl-4,5,6,7-tetrahydrothieno[2,3-b]pyridine-5-carboxylate

methyl 2-benzoyl-6-methyl-4-phenyl-4,5,6,7-tetrahydrothieno[2,3-b]pyridine-5-carboxylate (PubChem CID 70316816) has the molecular formula C23H21NO3S and a molecular weight of 391.49 g/mol. Its IUPAC name is methyl 2-benzoyl-6-methyl-4-phenyl-4,5,6,7-tetrahydrothieno[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzoyl-6-methyl-4-phenyl-4,5,6,7-tetrahydrothieno[2,3-b]pyridine-5-carboxylate
PubChem CID70316816
Molecular FormulaC23H21NO3S
Molecular Weight391.49 g/mol
Exact Mass391.12
IUPAC Namemethyl 2-benzoyl-6-methyl-4-phenyl-4,5,6,7-tetrahydrothieno[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)C1C(C)Nc2sc(C(=O)c3ccccc3)cc2C1c1ccccc1
InChIInChI=1S/C23H21NO3S/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/h3-14,19-20,24H,1-2H3
InChIKeyABFOWDJSDDDRFZ-UHFFFAOYSA-N
XLogP4.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-benzoyl-6-methyl-4-phenyl-4,5,6,7-tetrahydrothieno[2,3-b]pyridine-5-carboxylate?
The IUPAC name of methyl 2-benzoyl-6-methyl-4-phenyl-4,5,6,7-tetrahydrothieno[2,3-b]pyridine-5-carboxylate (CID 70316816) is methyl 2-benzoyl-6-methyl-4-phenyl-4,5,6,7-tetrahydrothieno[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 2-benzoyl-6-methyl-4-phenyl-4,5,6,7-tetrahydrothieno[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 2-benzoyl-6-methyl-4-phenyl-4,5,6,7-tetrahydrothieno[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-4,5,6,7-tetrahydrothieno[2,3-b]pyridine-5-carboxylate?
The InChIKey is ABFOWDJSDDDRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO3S/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/h3-14,19-20,24H,1-2H3.
What are the key properties of methyl 2-benzoyl-6-methyl-4-phenyl-4,5,6,7-tetrahydrothieno[2,3-b]pyridine-5-carboxylate?
methyl 2-benzoyl-6-methyl-4-phenyl-4,5,6,7-tetrahydrothieno[2,3-b]pyridine-5-carboxylate has a molecular weight of 391.49 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzoyl-6-methyl-4-phenyl-4,5,6,7-tetrahydrothieno[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 70316816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).