methyl 4-[3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzoate

C22H19NO4S — CID 50811476

IUPACmethyl 4-[3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzoate
SMILESCOC(=O)c1ccc(C2CC(=O)Nc3c(-c4ccc(OC)cc4)csc32)cc1
InChIInChI=1S/C22H19NO4S/c1-26-16-9-7-14(8-10-16)18-12-28-21-17(11-19(24)23-20(18)21)13-3-5-15(6-4-13)22(25)27-2/h3-10,12,17H,11H2,1-2H3,(H,23,24)
InChIKeyOOOIIZOPEQDQHE-UHFFFAOYSA-N
MW393.46 g/mol
LogP4.68
Rot. Bonds4

About methyl 4-[3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzoate

methyl 4-[3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzoate (PubChem CID 50811476) has the molecular formula C22H19NO4S and a molecular weight of 393.46 g/mol. Its IUPAC name is methyl 4-[3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzoate
PubChem CID50811476
Molecular FormulaC22H19NO4S
Molecular Weight393.46 g/mol
Exact Mass393.10
IUPAC Namemethyl 4-[3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzoate
SMILESCOC(=O)c1ccc(C2CC(=O)Nc3c(-c4ccc(OC)cc4)csc32)cc1
InChIInChI=1S/C22H19NO4S/c1-26-16-9-7-14(8-10-16)18-12-28-21-17(11-19(24)23-20(18)21)13-3-5-15(6-4-13)22(25)27-2/h3-10,12,17H,11H2,1-2H3,(H,23,24)
InChIKeyOOOIIZOPEQDQHE-UHFFFAOYSA-N
XLogP4.68
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzoate with MolForge

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Related Compounds

(7S)-7-(4-chlorophenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086223
(7R)-7-(4-butoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086142
3-(4-methoxyphenyl)-7-(4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 50811599
(7S)-7-(3-methoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086133
(7S)-3,7-bis(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086063
(7S)-3-(4-methoxyphenyl)-7-(3-methylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95054364
2-[2-methoxy-4-[(7S)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]phenoxy]acetamide
CID 94086184
3-(4-chlorophenyl)-7-(4-propan-2-yloxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 22587180
3-(4-methylphenyl)-7-(4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 50811544
(7R)-7-(4-ethoxyphenyl)-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 92715902
7-(2,5-difluorophenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 50811582
(7S)-3-phenyl-7-(4-propoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 92715903

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzoate?
The IUPAC name of methyl 4-[3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzoate (CID 50811476) is methyl 4-[3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzoate.
What is the SMILES notation for methyl 4-[3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzoate?
The canonical SMILES for methyl 4-[3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzoate is COC(=O)c1ccc(C2CC(=O)Nc3c(-c4ccc(OC)cc4)csc32)cc1.
What is the InChIKey of methyl 4-[3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzoate?
The InChIKey is OOOIIZOPEQDQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4S/c1-26-16-9-7-14(8-10-16)18-12-28-21-17(11-19(24)23-20(18)21)13-3-5-15(6-4-13)22(25)27-2/h3-10,12,17H,11H2,1-2H3,(H,23,24).
What are the key properties of methyl 4-[3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzoate?
methyl 4-[3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzoate has a molecular weight of 393.46 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzoate is sourced from PubChem (CID 50811476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).