5-methyl-3-(1,2-oxazol-5-ylmethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid

C12H9N3O4S — CID 60673836

IUPAC5-methyl-3-(1,2-oxazol-5-ylmethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2ncn(Cc3ccno3)c(=O)c12
InChIInChI=1S/C12H9N3O4S/c1-6-8-10(20-9(6)12(17)18)13-5-15(11(8)16)4-7-2-3-14-19-7/h2-3,5H,4H2,1H3,(H,17,18)
InChIKeyIAUVNUDUNXDMFO-UHFFFAOYSA-N
MW291.29 g/mol
LogP1.50
Rot. Bonds3

About 5-methyl-3-(1,2-oxazol-5-ylmethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid

5-methyl-3-(1,2-oxazol-5-ylmethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 60673836) has the molecular formula C12H9N3O4S and a molecular weight of 291.29 g/mol. Its IUPAC name is 5-methyl-3-(1,2-oxazol-5-ylmethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name5-methyl-3-(1,2-oxazol-5-ylmethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID60673836
Molecular FormulaC12H9N3O4S
Molecular Weight291.29 g/mol
Exact Mass291.03
IUPAC Name5-methyl-3-(1,2-oxazol-5-ylmethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2ncn(Cc3ccno3)c(=O)c12
InChIInChI=1S/C12H9N3O4S/c1-6-8-10(20-9(6)12(17)18)13-5-15(11(8)16)4-7-2-3-14-19-7/h2-3,5H,4H2,1H3,(H,17,18)
InChIKeyIAUVNUDUNXDMFO-UHFFFAOYSA-N
XLogP1.50
TPSA98.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-methyl-3-(1,2-oxazol-5-ylmethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid with MolForge

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Related Compounds

3-(furan-2-ylmethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 39103330
5-methyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23411315
3-(2-amino-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23410239
5-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 60673835
3-[(4-tert-butylphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23411143
3-[(4-methoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 39103381
5-methyl-3-[(4-nitrophenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23411090
3-[2-(4-fluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23409149
5-methyl-3-[(5-methyloxolan-2-yl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 103135274
3-[2-(4-carboxyanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23409280
3-[2-(2-fluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23409206
3-[2-(2-bromoanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23410081

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(1,2-oxazol-5-ylmethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 5-methyl-3-(1,2-oxazol-5-ylmethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid (CID 60673836) is 5-methyl-3-(1,2-oxazol-5-ylmethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 5-methyl-3-(1,2-oxazol-5-ylmethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 5-methyl-3-(1,2-oxazol-5-ylmethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1c(C(=O)O)sc2ncn(Cc3ccno3)c(=O)c12.
What is the InChIKey of 5-methyl-3-(1,2-oxazol-5-ylmethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is IAUVNUDUNXDMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O4S/c1-6-8-10(20-9(6)12(17)18)13-5-15(11(8)16)4-7-2-3-14-19-7/h2-3,5H,4H2,1H3,(H,17,18).
What are the key properties of 5-methyl-3-(1,2-oxazol-5-ylmethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid?
5-methyl-3-(1,2-oxazol-5-ylmethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 291.29 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(1,2-oxazol-5-ylmethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 60673836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).