1-(cyclopropylmethyl)-3-methyl-2,4-dioxo-4a,5,6,7a-tetrahydrothieno[2,3-d]pyrimidine-5-carboxylic acid

C12H16N2O4S — CID 157191401

IUPAC1-(cyclopropylmethyl)-3-methyl-2,4-dioxo-4a,5,6,7a-tetrahydrothieno[2,3-d]pyrimidine-5-carboxylic acid
SMILESCN1C(=O)C2C(C(=O)O)CSC2N(CC2CC2)C1=O
InChIInChI=1S/C12H16N2O4S/c1-13-9(15)8-7(11(16)17)5-19-10(8)14(12(13)18)4-6-2-3-6/h6-8,10H,2-5H2,1H3,(H,16,17)
InChIKeyAPSWAXKFRVYBHZ-UHFFFAOYSA-N
MW284.34 g/mol
LogP0.68
Rot. Bonds3

About 1-(cyclopropylmethyl)-3-methyl-2,4-dioxo-4a,5,6,7a-tetrahydrothieno[2,3-d]pyrimidine-5-carboxylic acid

1-(cyclopropylmethyl)-3-methyl-2,4-dioxo-4a,5,6,7a-tetrahydrothieno[2,3-d]pyrimidine-5-carboxylic acid (PubChem CID 157191401) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-methyl-2,4-dioxo-4a,5,6,7a-tetrahydrothieno[2,3-d]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-methyl-2,4-dioxo-4a,5,6,7a-tetrahydrothieno[2,3-d]pyrimidine-5-carboxylic acid
PubChem CID157191401
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name1-(cyclopropylmethyl)-3-methyl-2,4-dioxo-4a,5,6,7a-tetrahydrothieno[2,3-d]pyrimidine-5-carboxylic acid
SMILESCN1C(=O)C2C(C(=O)O)CSC2N(CC2CC2)C1=O
InChIInChI=1S/C12H16N2O4S/c1-13-9(15)8-7(11(16)17)5-19-10(8)14(12(13)18)4-6-2-3-6/h6-8,10H,2-5H2,1H3,(H,16,17)
InChIKeyAPSWAXKFRVYBHZ-UHFFFAOYSA-N
XLogP0.68
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(cyclopropylmethyl)-3-methyl-2,4-dioxo-4a,5,6,7a-tetrahydrothieno[2,3-d]pyrimidine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-methylcyclohexyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 103354754
1-(cyclopropylmethyl)-6-oxo-2-phenylpiperidine-3-carboxylic acid
CID 102549060
(1R,4S,5S)-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid
CID 102391909
1,3-dimethyl-5-propanoyl-1,3-diazinane-2,4,6-trione
CID 74684234
(3S,4S)-1-(cyclopropylmethyl)pyrrolidine-3,4-dicarboxylic acid
CID 164643865
ethane;4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 145431015
(2S,3R,6R,7R)-3-(carboxymethyl)-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 135196970
3-[(4-ethylcyclohexyl)methyl]-2,5-dimethylimidazolidin-4-one
CID 83251966
7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 71016765
(3S,6R)-6-methyl-5-oxothiomorpholine-3-carboxylic acid
CID 99645794
(1S,2R,6S,7R)-4-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 148604993
4-[(1-methylpiperidin-4-yl)methyl]-5-oxomorpholine-3-carboxylic acid
CID 115102644

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-3-methyl-2,4-dioxo-4a,5,6,7a-tetrahydrothieno[2,3-d]pyrimidine-5-carboxylic acid?
The IUPAC name of 1-(cyclopropylmethyl)-3-methyl-2,4-dioxo-4a,5,6,7a-tetrahydrothieno[2,3-d]pyrimidine-5-carboxylic acid (CID 157191401) is 1-(cyclopropylmethyl)-3-methyl-2,4-dioxo-4a,5,6,7a-tetrahydrothieno[2,3-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-methyl-2,4-dioxo-4a,5,6,7a-tetrahydrothieno[2,3-d]pyrimidine-5-carboxylic acid?
The canonical SMILES for 1-(cyclopropylmethyl)-3-methyl-2,4-dioxo-4a,5,6,7a-tetrahydrothieno[2,3-d]pyrimidine-5-carboxylic acid is CN1C(=O)C2C(C(=O)O)CSC2N(CC2CC2)C1=O.
What is the InChIKey of 1-(cyclopropylmethyl)-3-methyl-2,4-dioxo-4a,5,6,7a-tetrahydrothieno[2,3-d]pyrimidine-5-carboxylic acid?
The InChIKey is APSWAXKFRVYBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-13-9(15)8-7(11(16)17)5-19-10(8)14(12(13)18)4-6-2-3-6/h6-8,10H,2-5H2,1H3,(H,16,17).
What are the key properties of 1-(cyclopropylmethyl)-3-methyl-2,4-dioxo-4a,5,6,7a-tetrahydrothieno[2,3-d]pyrimidine-5-carboxylic acid?
1-(cyclopropylmethyl)-3-methyl-2,4-dioxo-4a,5,6,7a-tetrahydrothieno[2,3-d]pyrimidine-5-carboxylic acid has a molecular weight of 284.34 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-3-methyl-2,4-dioxo-4a,5,6,7a-tetrahydrothieno[2,3-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 157191401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).