2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-1-yl]acetic acid

C20H17N3O5S — CID 172762942

IUPAC2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-1-yl]acetic acid
SMILESCc1c(-c2ncco2)sc2c1c(=O)n(CCc1ccccc1)c(=O)n2CC(=O)O
InChIInChI=1S/C20H17N3O5S/c1-12-15-18(26)22(9-7-13-5-3-2-4-6-13)20(27)23(11-14(24)25)19(15)29-16(12)17-21-8-10-28-17/h2-6,8,10H,7,9,11H2,1H3,(H,24,25)
InChIKeyLXXHHVQRMRZCFQ-UHFFFAOYSA-N
MW411.44 g/mol
LogP2.52
Rot. Bonds6

About 2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-1-yl]acetic acid

2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-1-yl]acetic acid (PubChem CID 172762942) has the molecular formula C20H17N3O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is 2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-1-yl]acetic acid
PubChem CID172762942
Molecular FormulaC20H17N3O5S
Molecular Weight411.44 g/mol
Exact Mass411.09
IUPAC Name2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-1-yl]acetic acid
SMILESCc1c(-c2ncco2)sc2c1c(=O)n(CCc1ccccc1)c(=O)n2CC(=O)O
InChIInChI=1S/C20H17N3O5S/c1-12-15-18(26)22(9-7-13-5-3-2-4-6-13)20(27)23(11-14(24)25)19(15)29-16(12)17-21-8-10-28-17/h2-6,8,10H,7,9,11H2,1H3,(H,24,25)
InChIKeyLXXHHVQRMRZCFQ-UHFFFAOYSA-N
XLogP2.52
TPSA107.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-[3-ethyl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-phenylethoxy]acetic acid
CID 134420143
2-[1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-propylacetamide
CID 145304401
ethane-1,2-diol;2-[1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methyl-N-propylacetamide
CID 145304187
1,5-dimethyl-3-(2-methylpropyl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
CID 24757308
2-[1-[2-(2-ethoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;2-[1-[2-(2-ethoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
CID 160597502
ethane;2-[6-ethoxycarbonyl-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidin-3-yl]acetic acid;hydrate
CID 145320071
3-(1-hydroxy-2-methylpropan-2-yl)-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
CID 134570065
2-[7-(1-methoxy-2-phenylethyl)-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetic acid
CID 118936052
2-methyl-2-[5-methyl-1-[2-(4-methylphenoxy)-2-phenylethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 163966686
1-[(2-chlorophenyl)methyl]-5,6-dimethyl-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 15989060
2-[5,6-dimethyl-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 15993894
2-methyl-2-[5-methyl-1-[2-(2-methylcyclohexyl)oxy-2-phenylethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 123500345

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-1-yl]acetic acid?
The IUPAC name of 2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-1-yl]acetic acid (CID 172762942) is 2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-1-yl]acetic acid.
What is the SMILES notation for 2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-1-yl]acetic acid?
The canonical SMILES for 2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-1-yl]acetic acid is Cc1c(-c2ncco2)sc2c1c(=O)n(CCc1ccccc1)c(=O)n2CC(=O)O.
What is the InChIKey of 2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-1-yl]acetic acid?
The InChIKey is LXXHHVQRMRZCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5S/c1-12-15-18(26)22(9-7-13-5-3-2-4-6-13)20(27)23(11-14(24)25)19(15)29-16(12)17-21-8-10-28-17/h2-6,8,10H,7,9,11H2,1H3,(H,24,25).
What are the key properties of 2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-1-yl]acetic acid?
2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-1-yl]acetic acid has a molecular weight of 411.44 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-1-yl]acetic acid is sourced from PubChem (CID 172762942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).