4-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]thiophene-2-carboxylic acid

C12H12N2O4S2 — CID 79140051

IUPAC4-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]thiophene-2-carboxylic acid
SMILESCn1c(CSc2csc(C(=O)O)c2)cc(=O)n(C)c1=O
InChIInChI=1S/C12H12N2O4S2/c1-13-7(3-10(15)14(2)12(13)18)5-19-8-4-9(11(16)17)20-6-8/h3-4,6H,5H2,1-2H3,(H,16,17)
InChIKeyPKADXQINGROFRP-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.14
Rot. Bonds4

About 4-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]thiophene-2-carboxylic acid

4-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]thiophene-2-carboxylic acid (PubChem CID 79140051) has the molecular formula C12H12N2O4S2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 4-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]thiophene-2-carboxylic acid
PubChem CID79140051
Molecular FormulaC12H12N2O4S2
Molecular Weight312.37 g/mol
Exact Mass312.02
IUPAC Name4-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]thiophene-2-carboxylic acid
SMILESCn1c(CSc2csc(C(=O)O)c2)cc(=O)n(C)c1=O
InChIInChI=1S/C12H12N2O4S2/c1-13-7(3-10(15)14(2)12(13)18)5-19-8-4-9(11(16)17)20-6-8/h3-4,6H,5H2,1-2H3,(H,16,17)
InChIKeyPKADXQINGROFRP-UHFFFAOYSA-N
XLogP1.14
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]thiophene-2-carboxylic acid (CID 79140051) is 4-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]thiophene-2-carboxylic acid is Cn1c(CSc2csc(C(=O)O)c2)cc(=O)n(C)c1=O.
What is the InChIKey of 4-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]thiophene-2-carboxylic acid?
The InChIKey is PKADXQINGROFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S2/c1-13-7(3-10(15)14(2)12(13)18)5-19-8-4-9(11(16)17)20-6-8/h3-4,6H,5H2,1-2H3,(H,16,17).
What are the key properties of 4-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]thiophene-2-carboxylic acid?
4-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]thiophene-2-carboxylic acid has a molecular weight of 312.37 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 79140051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).