[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 2-hydroxy-5-methoxybenzoate

C23H20N2O5S — CID 16571601

IUPAC[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 2-hydroxy-5-methoxybenzoate
SMILESCOc1ccc(O)c(C(=O)OCc2nc3sc(C)c(-c4ccc(C)cc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C23H20N2O5S/c1-12-4-6-14(7-5-12)19-13(2)31-22-20(19)21(27)24-18(25-22)11-30-23(28)16-10-15(29-3)8-9-17(16)26/h4-10,26H,11H2,1-3H3,(H,24,25,27)
InChIKeyAYZAPHCRRRXOEL-UHFFFAOYSA-N
MW436.49 g/mol
LogP4.34
Rot. Bonds5

About [6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 2-hydroxy-5-methoxybenzoate

[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 2-hydroxy-5-methoxybenzoate (PubChem CID 16571601) has the molecular formula C23H20N2O5S and a molecular weight of 436.49 g/mol. Its IUPAC name is [6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 2-hydroxy-5-methoxybenzoate.

Molecular Properties

Compound Name[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 2-hydroxy-5-methoxybenzoate
PubChem CID16571601
Molecular FormulaC23H20N2O5S
Molecular Weight436.49 g/mol
Exact Mass436.11
IUPAC Name[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 2-hydroxy-5-methoxybenzoate
SMILESCOc1ccc(O)c(C(=O)OCc2nc3sc(C)c(-c4ccc(C)cc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C23H20N2O5S/c1-12-4-6-14(7-5-12)19-13(2)31-22-20(19)21(27)24-18(25-22)11-30-23(28)16-10-15(29-3)8-9-17(16)26/h4-10,26H,11H2,1-3H3,(H,24,25,27)
InChIKeyAYZAPHCRRRXOEL-UHFFFAOYSA-N
XLogP4.34
TPSA101.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl thiophene-3-carboxylate
CID 9380882
2-(hydroxymethyl)-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 167800748
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-methoxy-4-methylbenzoate
CID 9474692
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-hydroxybenzoate
CID 2394285
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(4-methoxyphenyl)propanoate
CID 16571305
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 18229742
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 16571543
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2085151
6-methyl-5-(4-methylphenyl)-2-(thiophen-2-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 78838459
5-(4-chlorophenyl)-2-[(3,4-dimethoxyphenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28889882
2-[[ethyl(2-hydroxyethyl)amino]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 31994407
6-methyl-5-(4-methylphenyl)-2-methylsulfonyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82321987

Frequently Asked Questions

What is the IUPAC name of [6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 2-hydroxy-5-methoxybenzoate?
The IUPAC name of [6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 2-hydroxy-5-methoxybenzoate (CID 16571601) is [6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 2-hydroxy-5-methoxybenzoate.
What is the SMILES notation for [6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 2-hydroxy-5-methoxybenzoate?
The canonical SMILES for [6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 2-hydroxy-5-methoxybenzoate is COc1ccc(O)c(C(=O)OCc2nc3sc(C)c(-c4ccc(C)cc4)c3c(=O)[nH]2)c1.
What is the InChIKey of [6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 2-hydroxy-5-methoxybenzoate?
The InChIKey is AYZAPHCRRRXOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5S/c1-12-4-6-14(7-5-12)19-13(2)31-22-20(19)21(27)24-18(25-22)11-30-23(28)16-10-15(29-3)8-9-17(16)26/h4-10,26H,11H2,1-3H3,(H,24,25,27).
What are the key properties of [6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 2-hydroxy-5-methoxybenzoate?
[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 2-hydroxy-5-methoxybenzoate has a molecular weight of 436.49 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 2-hydroxy-5-methoxybenzoate is sourced from PubChem (CID 16571601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).