4-hydroxy-3-(5-methoxy-2-phenylmethoxyphenyl)-5-phenyl-7H-thieno[2,3-b]pyridin-6-one

C27H21NO4S — CID 66936591

IUPAC4-hydroxy-3-(5-methoxy-2-phenylmethoxyphenyl)-5-phenyl-7H-thieno[2,3-b]pyridin-6-one
SMILESCOc1ccc(OCc2ccccc2)c(-c2csc3[nH]c(=O)c(-c4ccccc4)c(O)c23)c1
InChIInChI=1S/C27H21NO4S/c1-31-19-12-13-22(32-15-17-8-4-2-5-9-17)20(14-19)21-16-33-27-24(21)25(29)23(26(30)28-27)18-10-6-3-7-11-18/h2-14,16H,15H2,1H3,(H2,28,29,30)
InChIKeyCIFYVUCZDPZJLO-UHFFFAOYSA-N
MW455.54 g/mol
LogP6.22
Rot. Bonds6

About 4-hydroxy-3-(5-methoxy-2-phenylmethoxyphenyl)-5-phenyl-7H-thieno[2,3-b]pyridin-6-one

4-hydroxy-3-(5-methoxy-2-phenylmethoxyphenyl)-5-phenyl-7H-thieno[2,3-b]pyridin-6-one (PubChem CID 66936591) has the molecular formula C27H21NO4S and a molecular weight of 455.54 g/mol. Its IUPAC name is 4-hydroxy-3-(5-methoxy-2-phenylmethoxyphenyl)-5-phenyl-7H-thieno[2,3-b]pyridin-6-one.

Molecular Properties

Compound Name4-hydroxy-3-(5-methoxy-2-phenylmethoxyphenyl)-5-phenyl-7H-thieno[2,3-b]pyridin-6-one
PubChem CID66936591
Molecular FormulaC27H21NO4S
Molecular Weight455.54 g/mol
Exact Mass455.12
IUPAC Name4-hydroxy-3-(5-methoxy-2-phenylmethoxyphenyl)-5-phenyl-7H-thieno[2,3-b]pyridin-6-one
SMILESCOc1ccc(OCc2ccccc2)c(-c2csc3[nH]c(=O)c(-c4ccccc4)c(O)c23)c1
InChIInChI=1S/C27H21NO4S/c1-31-19-12-13-22(32-15-17-8-4-2-5-9-17)20(14-19)21-16-33-27-24(21)25(29)23(26(30)28-27)18-10-6-3-7-11-18/h2-14,16H,15H2,1H3,(H2,28,29,30)
InChIKeyCIFYVUCZDPZJLO-UHFFFAOYSA-N
XLogP6.22
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.54
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(2,4-dimethoxyphenyl)phenyl]-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one
CID 54747112
4-hydroxy-5-phenyl-3-pyridin-4-yl-7H-thieno[2,3-b]pyridin-6-one
CID 66936566
4-hydroxy-5-(4-methoxyphenyl)-2-methyl-3-phenyl-7H-thieno[2,3-b]pyridin-6-one
CID 54747265
4-hydroxy-3-(4-phenylmethoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one
CID 54689835
3-[4-(4-hydroxy-6-oxo-5-phenyl-7H-thieno[2,3-b]pyridin-3-yl)phenyl]benzoic acid
CID 54747130
4-hydroxy-3-phenyl-5-[3-(trifluoromethyl)phenyl]-7H-thieno[2,3-b]pyridin-6-one
CID 54747279
3-(2-fluoro-5-methoxyphenyl)-4-phenylmethoxyaniline
CID 169408820
5-(5-methoxy-2-phenylmethoxyphenyl)-1H-pyrazole
CID 57432903
4-(2,5-dimethoxyphenyl)-3-hydroxy-5,8-bis(phenylmethoxy)-3,4-dihydroisochromen-1-one
CID 141347433
3-(2,5-dimethoxyphenyl)-2-hydroxy-4,7-bis(phenylmethoxy)-2,3-dihydroinden-1-one
CID 141347441
5-phenyl-6-phenylmethoxy-1H-pyrimidine-2,4-dione
CID 152634012
azane;4-methoxy-2-methyl-1-phenylmethoxybenzene;hydrochloride
CID 174629169

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(5-methoxy-2-phenylmethoxyphenyl)-5-phenyl-7H-thieno[2,3-b]pyridin-6-one?
The IUPAC name of 4-hydroxy-3-(5-methoxy-2-phenylmethoxyphenyl)-5-phenyl-7H-thieno[2,3-b]pyridin-6-one (CID 66936591) is 4-hydroxy-3-(5-methoxy-2-phenylmethoxyphenyl)-5-phenyl-7H-thieno[2,3-b]pyridin-6-one.
What is the SMILES notation for 4-hydroxy-3-(5-methoxy-2-phenylmethoxyphenyl)-5-phenyl-7H-thieno[2,3-b]pyridin-6-one?
The canonical SMILES for 4-hydroxy-3-(5-methoxy-2-phenylmethoxyphenyl)-5-phenyl-7H-thieno[2,3-b]pyridin-6-one is COc1ccc(OCc2ccccc2)c(-c2csc3[nH]c(=O)c(-c4ccccc4)c(O)c23)c1.
What is the InChIKey of 4-hydroxy-3-(5-methoxy-2-phenylmethoxyphenyl)-5-phenyl-7H-thieno[2,3-b]pyridin-6-one?
The InChIKey is CIFYVUCZDPZJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO4S/c1-31-19-12-13-22(32-15-17-8-4-2-5-9-17)20(14-19)21-16-33-27-24(21)25(29)23(26(30)28-27)18-10-6-3-7-11-18/h2-14,16H,15H2,1H3,(H2,28,29,30).
What are the key properties of 4-hydroxy-3-(5-methoxy-2-phenylmethoxyphenyl)-5-phenyl-7H-thieno[2,3-b]pyridin-6-one?
4-hydroxy-3-(5-methoxy-2-phenylmethoxyphenyl)-5-phenyl-7H-thieno[2,3-b]pyridin-6-one has a molecular weight of 455.54 g/mol, XLogP of 6.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(5-methoxy-2-phenylmethoxyphenyl)-5-phenyl-7H-thieno[2,3-b]pyridin-6-one is sourced from PubChem (CID 66936591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).