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

C12H14N2O3S — CID 23411315

IUPAC5-methyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2ncn(CC(C)C)c(=O)c12
InChIInChI=1S/C12H14N2O3S/c1-6(2)4-14-5-13-10-8(11(14)15)7(3)9(18-10)12(16)17/h5-6H,4H2,1-3H3,(H,16,17)
InChIKeyHSOGUGNUEDCZDM-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.12
Rot. Bonds3

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

5-methyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 23411315) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 5-methyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name5-methyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID23411315
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name5-methyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2ncn(CC(C)C)c(=O)c12
InChIInChI=1S/C12H14N2O3S/c1-6(2)4-14-5-13-10-8(11(14)15)7(3)9(18-10)12(16)17/h5-6H,4H2,1-3H3,(H,16,17)
InChIKeyHSOGUGNUEDCZDM-UHFFFAOYSA-N
XLogP2.12
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 5-methyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 733591
3-(2-amino-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23410239
N-butan-2-yl-3-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 23941131
5-methyl-3-(1,2-oxazol-5-ylmethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 60673836
3-[(4-tert-butylphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23411143
5-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 60673835
5-methyl-3-[(5-methyloxolan-2-yl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 103135274
3-[(4-methoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 39103381
3-[2-(cyclopropylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 45395953
3-(furan-2-ylmethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 39103330
3-[2-(butylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23410645
3-[2-(4-carboxyanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23409280

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 5-methyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid (CID 23411315) is 5-methyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 5-methyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 5-methyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1c(C(=O)O)sc2ncn(CC(C)C)c(=O)c12.
What is the InChIKey of 5-methyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is HSOGUGNUEDCZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-6(2)4-14-5-13-10-8(11(14)15)7(3)9(18-10)12(16)17/h5-6H,4H2,1-3H3,(H,16,17).
What are the key properties of 5-methyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid?
5-methyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 266.32 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 23411315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).