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

C27H21NO4S — CID 54747112

IUPAC3-[4-(2,4-dimethoxyphenyl)phenyl]-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one
SMILESCOc1ccc(-c2ccc(-c3csc4[nH]c(=O)c(-c5ccccc5)c(O)c34)cc2)c(OC)c1
InChIInChI=1S/C27H21NO4S/c1-31-19-12-13-20(22(14-19)32-2)16-8-10-17(11-9-16)21-15-33-27-24(21)25(29)23(26(30)28-27)18-6-4-3-5-7-18/h3-15H,1-2H3,(H2,28,29,30)
InChIKeyPSKVUXBFAOLMEV-UHFFFAOYSA-N
MW455.54 g/mol
LogP6.31
Rot. Bonds5

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

3-[4-(2,4-dimethoxyphenyl)phenyl]-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one (PubChem CID 54747112) has the molecular formula C27H21NO4S and a molecular weight of 455.54 g/mol. Its IUPAC name is 3-[4-(2,4-dimethoxyphenyl)phenyl]-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one.

Molecular Properties

Compound Name3-[4-(2,4-dimethoxyphenyl)phenyl]-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one
PubChem CID54747112
Molecular FormulaC27H21NO4S
Molecular Weight455.54 g/mol
Exact Mass455.12
IUPAC Name3-[4-(2,4-dimethoxyphenyl)phenyl]-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one
SMILESCOc1ccc(-c2ccc(-c3csc4[nH]c(=O)c(-c5ccccc5)c(O)c34)cc2)c(OC)c1
InChIInChI=1S/C27H21NO4S/c1-31-19-12-13-20(22(14-19)32-2)16-8-10-17(11-9-16)21-15-33-27-24(21)25(29)23(26(30)28-27)18-6-4-3-5-7-18/h3-15H,1-2H3,(H2,28,29,30)
InChIKeyPSKVUXBFAOLMEV-UHFFFAOYSA-N
XLogP6.31
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.54
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-hydroxy-3-(5-methoxy-2-phenylmethoxyphenyl)-5-phenyl-7H-thieno[2,3-b]pyridin-6-one
CID 66936591
4-hydroxy-5-phenyl-3-pyridin-4-yl-7H-thieno[2,3-b]pyridin-6-one
CID 66936566
4-hydroxy-3,5-bis(4-hydroxyphenyl)-7H-thieno[2,3-b]pyridin-6-one
CID 66936310
3-[4-(4-hydroxy-6-oxo-5-phenyl-7H-thieno[2,3-b]pyridin-3-yl)phenyl]benzoic acid
CID 54747130
4-hydroxy-5-(4-methoxyphenyl)-2-methyl-3-phenyl-7H-thieno[2,3-b]pyridin-6-one
CID 54747265
4-hydroxy-3-phenyl-5-[3-(trifluoromethyl)phenyl]-7H-thieno[2,3-b]pyridin-6-one
CID 54747279
(4-hydroxy-6-oxo-5-phenyl-7H-thieno[2,3-b]pyridin-3-yl) 4-phenylbenzoate
CID 174632078
4-hydroxy-3-(methoxymethyl)-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one
CID 54705625
4-hydroxy-3-[4-[2-methoxy-4-(1-propan-2-yltriazol-4-yl)phenyl]phenyl]-6-oxo-7H-thieno[2,3-b]pyridine-5-carbonitrile
CID 171638087
2-chloro-3-(4-fluoro-2-hydroxyphenyl)-4-hydroxy-5-(4-methoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one
CID 54747242
N-(2,4-dimethoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40861410
4-hydroxy-7-methoxy-3-(2-methoxyphenyl)-1H-quinolin-2-one
CID 54691271

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,4-dimethoxyphenyl)phenyl]-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one?
The IUPAC name of 3-[4-(2,4-dimethoxyphenyl)phenyl]-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one (CID 54747112) is 3-[4-(2,4-dimethoxyphenyl)phenyl]-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one.
What is the SMILES notation for 3-[4-(2,4-dimethoxyphenyl)phenyl]-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one?
The canonical SMILES for 3-[4-(2,4-dimethoxyphenyl)phenyl]-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one is COc1ccc(-c2ccc(-c3csc4[nH]c(=O)c(-c5ccccc5)c(O)c34)cc2)c(OC)c1.
What is the InChIKey of 3-[4-(2,4-dimethoxyphenyl)phenyl]-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one?
The InChIKey is PSKVUXBFAOLMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO4S/c1-31-19-12-13-20(22(14-19)32-2)16-8-10-17(11-9-16)21-15-33-27-24(21)25(29)23(26(30)28-27)18-6-4-3-5-7-18/h3-15H,1-2H3,(H2,28,29,30).
What are the key properties of 3-[4-(2,4-dimethoxyphenyl)phenyl]-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one?
3-[4-(2,4-dimethoxyphenyl)phenyl]-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one has a molecular weight of 455.54 g/mol, XLogP of 6.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,4-dimethoxyphenyl)phenyl]-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one is sourced from PubChem (CID 54747112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).