3-(5-cyclopropyl-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoic acid

C13H14N2O3S — CID 64918600

IUPAC3-(5-cyclopropyl-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoic acid
SMILESCc1sc2nc(CCC(=O)O)[nH]c(=O)c2c1C1CC1
InChIInChI=1S/C13H14N2O3S/c1-6-10(7-2-3-7)11-12(18)14-8(4-5-9(16)17)15-13(11)19-6/h7H,2-5H2,1H3,(H,16,17)(H,14,15,18)
InChIKeyQXMRUVYUNWJNCZ-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.19
Rot. Bonds4

About 3-(5-cyclopropyl-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoic acid

3-(5-cyclopropyl-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoic acid (PubChem CID 64918600) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 3-(5-cyclopropyl-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-cyclopropyl-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoic acid
PubChem CID64918600
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name3-(5-cyclopropyl-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoic acid
SMILESCc1sc2nc(CCC(=O)O)[nH]c(=O)c2c1C1CC1
InChIInChI=1S/C13H14N2O3S/c1-6-10(7-2-3-7)11-12(18)14-8(4-5-9(16)17)15-13(11)19-6/h7H,2-5H2,1H3,(H,16,17)(H,14,15,18)
InChIKeyQXMRUVYUNWJNCZ-UHFFFAOYSA-N
XLogP2.19
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5,6-dimethyl-2-(3-oxo-3-piperazin-1-ylpropyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 119400818
2-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 119631641
5,6-dimethyl-2-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]-3H-thieno[2,3-d]pyrimidin-4-one;hydrochloride
CID 119577132
2-[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]-2-methylbutanoic acid
CID 119199554
3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-(3-methylcyclohexyl)propanamide
CID 47077290
2-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 47993878
3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-(1,1-dioxothian-3-yl)propanamide
CID 127319719
5-[[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]methyl]thiophene-2-carboxylic acid
CID 122110750
2-(5-cyclopropyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)acetic acid
CID 137159066
2-(2-aminoethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one;hydrochloride
CID 47000740
4-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)butanoic acid
CID 28888447
2-[(4-hydroxypiperidin-1-yl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 60641650

Frequently Asked Questions

What is the IUPAC name of 3-(5-cyclopropyl-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoic acid?
The IUPAC name of 3-(5-cyclopropyl-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoic acid (CID 64918600) is 3-(5-cyclopropyl-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoic acid.
What is the SMILES notation for 3-(5-cyclopropyl-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoic acid?
The canonical SMILES for 3-(5-cyclopropyl-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoic acid is Cc1sc2nc(CCC(=O)O)[nH]c(=O)c2c1C1CC1.
What is the InChIKey of 3-(5-cyclopropyl-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoic acid?
The InChIKey is QXMRUVYUNWJNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-6-10(7-2-3-7)11-12(18)14-8(4-5-9(16)17)15-13(11)19-6/h7H,2-5H2,1H3,(H,16,17)(H,14,15,18).
What are the key properties of 3-(5-cyclopropyl-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoic acid?
3-(5-cyclopropyl-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoic acid has a molecular weight of 278.33 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyclopropyl-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoic acid is sourced from PubChem (CID 64918600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).