3-[6-methyl-5-(4-methylphenyl)-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl]propanoic acid

C20H22N2O3S — CID 28900247

IUPAC3-[6-methyl-5-(4-methylphenyl)-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl]propanoic acid
SMILESCCCc1nc2sc(C)c(-c3ccc(C)cc3)c2c(=O)n1CCC(=O)O
InChIInChI=1S/C20H22N2O3S/c1-4-5-15-21-19-18(20(25)22(15)11-10-16(23)24)17(13(3)26-19)14-8-6-12(2)7-9-14/h6-9H,4-5,10-11H2,1-3H3,(H,23,24)
InChIKeyRMKACAQYVFJRGU-UHFFFAOYSA-N
MW370.47 g/mol
LogP4.17
Rot. Bonds6

About 3-[6-methyl-5-(4-methylphenyl)-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl]propanoic acid

3-[6-methyl-5-(4-methylphenyl)-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl]propanoic acid (PubChem CID 28900247) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is 3-[6-methyl-5-(4-methylphenyl)-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-methyl-5-(4-methylphenyl)-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl]propanoic acid
PubChem CID28900247
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name3-[6-methyl-5-(4-methylphenyl)-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl]propanoic acid
SMILESCCCc1nc2sc(C)c(-c3ccc(C)cc3)c2c(=O)n1CCC(=O)O
InChIInChI=1S/C20H22N2O3S/c1-4-5-15-21-19-18(20(25)22(15)11-10-16(23)24)17(13(3)26-19)14-8-6-12(2)7-9-14/h6-9H,4-5,10-11H2,1-3H3,(H,23,24)
InChIKeyRMKACAQYVFJRGU-UHFFFAOYSA-N
XLogP4.17
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(5,6-dimethyl-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl)butanoic acid
CID 28896745
2-[5-(4-fluorophenyl)-2-(2-methoxyethyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28898616
3-[2,6-dimethyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanenitrile
CID 39158757
2-[5-(4-methylphenyl)-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28898850
3-(2-ethyl-6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-2,2-dimethylpropanoic acid
CID 28897756
3-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid
CID 9122815
4-[2-ethyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 28896636
3-[2-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanoic acid
CID 28900385
4-(4-oxo-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)butanoic acid
CID 28896730
3-(2-carboxyethyl)-2-(2-methoxyethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28899982
2-(6-methyl-4-oxo-5-phenyl-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 28898456
2-[5-(3,4-dichlorophenyl)-2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28898408

Frequently Asked Questions

What is the IUPAC name of 3-[6-methyl-5-(4-methylphenyl)-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl]propanoic acid?
The IUPAC name of 3-[6-methyl-5-(4-methylphenyl)-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl]propanoic acid (CID 28900247) is 3-[6-methyl-5-(4-methylphenyl)-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[6-methyl-5-(4-methylphenyl)-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl]propanoic acid?
The canonical SMILES for 3-[6-methyl-5-(4-methylphenyl)-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl]propanoic acid is CCCc1nc2sc(C)c(-c3ccc(C)cc3)c2c(=O)n1CCC(=O)O.
What is the InChIKey of 3-[6-methyl-5-(4-methylphenyl)-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl]propanoic acid?
The InChIKey is RMKACAQYVFJRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-4-5-15-21-19-18(20(25)22(15)11-10-16(23)24)17(13(3)26-19)14-8-6-12(2)7-9-14/h6-9H,4-5,10-11H2,1-3H3,(H,23,24).
What are the key properties of 3-[6-methyl-5-(4-methylphenyl)-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl]propanoic acid?
3-[6-methyl-5-(4-methylphenyl)-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl]propanoic acid has a molecular weight of 370.47 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-methyl-5-(4-methylphenyl)-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl]propanoic acid is sourced from PubChem (CID 28900247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).