4-[2-ethyl-5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid

C20H22N2O3S — CID 28896683

IUPAC4-[2-ethyl-5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
SMILESCCc1ccc(-c2csc3nc(CC)n(CCCC(=O)O)c(=O)c23)cc1
InChIInChI=1S/C20H22N2O3S/c1-3-13-7-9-14(10-8-13)15-12-26-19-18(15)20(25)22(16(4-2)21-19)11-5-6-17(23)24/h7-10,12H,3-6,11H2,1-2H3,(H,23,24)
InChIKeyXGPRALCTHQECPJ-UHFFFAOYSA-N
MW370.47 g/mol
LogP4.11
Rot. Bonds7

About 4-[2-ethyl-5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid

4-[2-ethyl-5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid (PubChem CID 28896683) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is 4-[2-ethyl-5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-ethyl-5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
PubChem CID28896683
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name4-[2-ethyl-5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
SMILESCCc1ccc(-c2csc3nc(CC)n(CCCC(=O)O)c(=O)c23)cc1
InChIInChI=1S/C20H22N2O3S/c1-3-13-7-9-14(10-8-13)15-12-26-19-18(15)20(25)22(16(4-2)21-19)11-5-6-17(23)24/h7-10,12H,3-6,11H2,1-2H3,(H,23,24)
InChIKeyXGPRALCTHQECPJ-UHFFFAOYSA-N
XLogP4.11
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-ethyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 28896636
2-ethyl-3-(2-hydroxyethyl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 949424
4-[5-(4-chlorophenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 28896382
3-(2-ethyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)propanoic acid
CID 28900124
3-[2-ethyl-5-(3-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 28900144
4-[2-benzyl-5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 110832799
2-[5-(4-methylphenyl)-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28898850
4-[5-(2,4-dimethylphenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 28896429
2-[5-(4-chloro-3-methylphenyl)-2-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28898789
2-[[5-(4-ethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid
CID 28899485
3-[5-(4-chlorophenyl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 28899857
2-[2-ethyl-5-(3-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28898786

Frequently Asked Questions

What is the IUPAC name of 4-[2-ethyl-5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid?
The IUPAC name of 4-[2-ethyl-5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid (CID 28896683) is 4-[2-ethyl-5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid.
What is the SMILES notation for 4-[2-ethyl-5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid?
The canonical SMILES for 4-[2-ethyl-5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid is CCc1ccc(-c2csc3nc(CC)n(CCCC(=O)O)c(=O)c23)cc1.
What is the InChIKey of 4-[2-ethyl-5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid?
The InChIKey is XGPRALCTHQECPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-3-13-7-9-14(10-8-13)15-12-26-19-18(15)20(25)22(16(4-2)21-19)11-5-6-17(23)24/h7-10,12H,3-6,11H2,1-2H3,(H,23,24).
What are the key properties of 4-[2-ethyl-5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid?
4-[2-ethyl-5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid has a molecular weight of 370.47 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethyl-5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid is sourced from PubChem (CID 28896683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).