5-methyl-4-oxo-3-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid

C13H15N3O4S — CID 110278097

IUPAC5-methyl-4-oxo-3-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2ncn(NCC3CCCO3)c(=O)c12
InChIInChI=1S/C13H15N3O4S/c1-7-9-11(21-10(7)13(18)19)14-6-16(12(9)17)15-5-8-3-2-4-20-8/h6,8,15H,2-5H2,1H3,(H,18,19)
InChIKeyLRONBECOXBEWHF-UHFFFAOYSA-N
MW309.35 g/mol
LogP1.19
Rot. Bonds4

About 5-methyl-4-oxo-3-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid

5-methyl-4-oxo-3-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 110278097) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is 5-methyl-4-oxo-3-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-oxo-3-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID110278097
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name5-methyl-4-oxo-3-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2ncn(NCC3CCCO3)c(=O)c12
InChIInChI=1S/C13H15N3O4S/c1-7-9-11(21-10(7)13(18)19)14-6-16(12(9)17)15-5-8-3-2-4-20-8/h6,8,15H,2-5H2,1H3,(H,18,19)
InChIKeyLRONBECOXBEWHF-UHFFFAOYSA-N
XLogP1.19
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,6-dimethylphenyl)-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 51064695
3-(2-ethoxyethyl)-5-methyl-4-oxo-N-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 126479870
3-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 119209794
5-methyl-3-[(5-methyloxolan-2-yl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 103135274
2,3,5-trimethyl-4-oxo-N-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 52985518
5-methyl-3-[(5-methyl-1H-pyrazol-3-yl)amino]-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 94674942
N-(4-carbamoylphenyl)-5-methyl-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 51699550
N-(2,5-dimethylphenyl)-5-methyl-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 51699562
3-[2-(cyclopropylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 45395953
[5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 45251545
[4-(hydroxymethyl)piperidin-1-yl]-[5-methyl-4-[[(2S)-oxolan-2-yl]methylamino]thieno[2,3-d]pyrimidin-6-yl]methanone
CID 25292209
5-methyl-3-(3-methylpiperidin-1-yl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 110278093

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-oxo-3-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 5-methyl-4-oxo-3-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 110278097) is 5-methyl-4-oxo-3-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 5-methyl-4-oxo-3-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 5-methyl-4-oxo-3-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1c(C(=O)O)sc2ncn(NCC3CCCO3)c(=O)c12.
What is the InChIKey of 5-methyl-4-oxo-3-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is LRONBECOXBEWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-7-9-11(21-10(7)13(18)19)14-6-16(12(9)17)15-5-8-3-2-4-20-8/h6,8,15H,2-5H2,1H3,(H,18,19).
What are the key properties of 5-methyl-4-oxo-3-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid?
5-methyl-4-oxo-3-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 309.35 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-oxo-3-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 110278097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).