4-[(1,1-dioxothiolan-3-yl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

C13H15N3O4S2 — CID 118760091

IUPAC4-[(1,1-dioxothiolan-3-yl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2ncnc(NCC3CCS(=O)(=O)C3)c12
InChIInChI=1S/C13H15N3O4S2/c1-7-9-11(14-4-8-2-3-22(19,20)5-8)15-6-16-12(9)21-10(7)13(17)18/h6,8H,2-5H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyFCRDOIURXFUMMN-UHFFFAOYSA-N
MW341.41 g/mol
LogP1.54
Rot. Bonds4

About 4-[(1,1-dioxothiolan-3-yl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

4-[(1,1-dioxothiolan-3-yl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 118760091) has the molecular formula C13H15N3O4S2 and a molecular weight of 341.41 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-3-yl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-3-yl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID118760091
Molecular FormulaC13H15N3O4S2
Molecular Weight341.41 g/mol
Exact Mass341.05
IUPAC Name4-[(1,1-dioxothiolan-3-yl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2ncnc(NCC3CCS(=O)(=O)C3)c12
InChIInChI=1S/C13H15N3O4S2/c1-7-9-11(14-4-8-2-3-22(19,20)5-8)15-6-16-12(9)21-10(7)13(17)18/h6,8H,2-5H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyFCRDOIURXFUMMN-UHFFFAOYSA-N
XLogP1.54
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(1,1-dioxothiolan-3-yl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid with MolForge

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Related Compounds

azocan-1-yl-[4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone
CID 26398498
N-(cyclopropylmethyl)-4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-5-methyl-N-propylthieno[2,3-d]pyrimidine-6-carboxamide
CID 26345580
4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-5-methyl-N-(2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 26347477
N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[(1,1-dioxothiolan-3-yl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 45168907
4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-N-[(4-methoxyphenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 42274673
4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]-5-methyl-N-[(3-methylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 42340981
5-methyl-4-[(1-methylpyrrolidin-2-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 106019702
4-N-[(1,1-dioxothiolan-3-yl)methyl]-6-N,5-dimethylpyrimidine-4,6-diamine
CID 80822810
4-[2-(2-cyclopropylpyrimidin-5-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 138002958
4-[(3-hydroxy-2-methylpropyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 65035176
N-(cyclopropylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 43112058
4-(1H-imidazol-2-ylmethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 46983153

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiolan-3-yl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-[(1,1-dioxothiolan-3-yl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid (CID 118760091) is 4-[(1,1-dioxothiolan-3-yl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-[(1,1-dioxothiolan-3-yl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-[(1,1-dioxothiolan-3-yl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1c(C(=O)O)sc2ncnc(NCC3CCS(=O)(=O)C3)c12.
What is the InChIKey of 4-[(1,1-dioxothiolan-3-yl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is FCRDOIURXFUMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S2/c1-7-9-11(14-4-8-2-3-22(19,20)5-8)15-6-16-12(9)21-10(7)13(17)18/h6,8H,2-5H2,1H3,(H,17,18)(H,14,15,16).
What are the key properties of 4-[(1,1-dioxothiolan-3-yl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
4-[(1,1-dioxothiolan-3-yl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 341.41 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothiolan-3-yl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 118760091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).