5-carboxythiophene-2-carboxylate;5-chloro-2,6-dimethylpyrimidin-3-ium-4-amine

C12H12ClN3O4S — CID 139088090

IUPAC5-carboxythiophene-2-carboxylate;5-chloro-2,6-dimethylpyrimidin-3-ium-4-amine
SMILESCc1nc(C)c(Cl)c(N)[nH+]1.O=C([O-])c1ccc(C(=O)O)s1
InChIInChI=1S/C6H8ClN3.C6H4O4S/c1-3-5(7)6(8)10-4(2)9-3;7-5(8)3-1-2-4(11-3)6(9)10/h1-2H3,(H2,8,9,10);1-2H,(H,7,8)(H,9,10)
InChIKeyZJMIAHUMBWANDX-UHFFFAOYSA-N
MW329.77 g/mol
LogP0.56
Rot. Bonds2

About 5-carboxythiophene-2-carboxylate;5-chloro-2,6-dimethylpyrimidin-3-ium-4-amine

5-carboxythiophene-2-carboxylate;5-chloro-2,6-dimethylpyrimidin-3-ium-4-amine (PubChem CID 139088090) has the molecular formula C12H12ClN3O4S and a molecular weight of 329.77 g/mol. Its IUPAC name is 5-carboxythiophene-2-carboxylate;5-chloro-2,6-dimethylpyrimidin-3-ium-4-amine.

Molecular Properties

Compound Name5-carboxythiophene-2-carboxylate;5-chloro-2,6-dimethylpyrimidin-3-ium-4-amine
PubChem CID139088090
Molecular FormulaC12H12ClN3O4S
Molecular Weight329.77 g/mol
Exact Mass329.02
IUPAC Name5-carboxythiophene-2-carboxylate;5-chloro-2,6-dimethylpyrimidin-3-ium-4-amine
SMILESCc1nc(C)c(Cl)c(N)[nH+]1.O=C([O-])c1ccc(C(=O)O)s1
InChIInChI=1S/C6H8ClN3.C6H4O4S/c1-3-5(7)6(8)10-4(2)9-3;7-5(8)3-1-2-4(11-3)6(9)10/h1-2H3,(H2,8,9,10);1-2H,(H,7,8)(H,9,10)
InChIKeyZJMIAHUMBWANDX-UHFFFAOYSA-N
XLogP0.56
TPSA130.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.77
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-carboxythiophene-2-carboxylate;5-chloro-2,6-dimethylpyrimidin-3-ium-4-amine?
The IUPAC name of 5-carboxythiophene-2-carboxylate;5-chloro-2,6-dimethylpyrimidin-3-ium-4-amine (CID 139088090) is 5-carboxythiophene-2-carboxylate;5-chloro-2,6-dimethylpyrimidin-3-ium-4-amine.
What is the SMILES notation for 5-carboxythiophene-2-carboxylate;5-chloro-2,6-dimethylpyrimidin-3-ium-4-amine?
The canonical SMILES for 5-carboxythiophene-2-carboxylate;5-chloro-2,6-dimethylpyrimidin-3-ium-4-amine is Cc1nc(C)c(Cl)c(N)[nH+]1.O=C([O-])c1ccc(C(=O)O)s1.
What is the InChIKey of 5-carboxythiophene-2-carboxylate;5-chloro-2,6-dimethylpyrimidin-3-ium-4-amine?
The InChIKey is ZJMIAHUMBWANDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClN3.C6H4O4S/c1-3-5(7)6(8)10-4(2)9-3;7-5(8)3-1-2-4(11-3)6(9)10/h1-2H3,(H2,8,9,10);1-2H,(H,7,8)(H,9,10).
What are the key properties of 5-carboxythiophene-2-carboxylate;5-chloro-2,6-dimethylpyrimidin-3-ium-4-amine?
5-carboxythiophene-2-carboxylate;5-chloro-2,6-dimethylpyrimidin-3-ium-4-amine has a molecular weight of 329.77 g/mol, XLogP of 0.56, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carboxythiophene-2-carboxylate;5-chloro-2,6-dimethylpyrimidin-3-ium-4-amine is sourced from PubChem (CID 139088090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).