3-[(2,6-dichloropyrimidin-4-yl)methylamino]thiophene-2-carboxylic acid

C10H7Cl2N3O2S — CID 87891565

IUPAC3-[(2,6-dichloropyrimidin-4-yl)methylamino]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1NCc1cc(Cl)nc(Cl)n1
InChIInChI=1S/C10H7Cl2N3O2S/c11-7-3-5(14-10(12)15-7)4-13-6-1-2-18-8(6)9(16)17/h1-3,13H,4H2,(H,16,17)
InChIKeyUUAIQLQOLUNYJP-UHFFFAOYSA-N
MW304.16 g/mol
LogP3.16
Rot. Bonds4

About 3-[(2,6-dichloropyrimidin-4-yl)methylamino]thiophene-2-carboxylic acid

3-[(2,6-dichloropyrimidin-4-yl)methylamino]thiophene-2-carboxylic acid (PubChem CID 87891565) has the molecular formula C10H7Cl2N3O2S and a molecular weight of 304.16 g/mol. Its IUPAC name is 3-[(2,6-dichloropyrimidin-4-yl)methylamino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2,6-dichloropyrimidin-4-yl)methylamino]thiophene-2-carboxylic acid
PubChem CID87891565
Molecular FormulaC10H7Cl2N3O2S
Molecular Weight304.16 g/mol
Exact Mass302.96
IUPAC Name3-[(2,6-dichloropyrimidin-4-yl)methylamino]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1NCc1cc(Cl)nc(Cl)n1
InChIInChI=1S/C10H7Cl2N3O2S/c11-7-3-5(14-10(12)15-7)4-13-6-1-2-18-8(6)9(16)17/h1-3,13H,4H2,(H,16,17)
InChIKeyUUAIQLQOLUNYJP-UHFFFAOYSA-N
XLogP3.16
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.16
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dichloropyrimidin-4-yl)methylamino]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(2,6-dichloropyrimidin-4-yl)methylamino]thiophene-2-carboxylic acid (CID 87891565) is 3-[(2,6-dichloropyrimidin-4-yl)methylamino]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2,6-dichloropyrimidin-4-yl)methylamino]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2,6-dichloropyrimidin-4-yl)methylamino]thiophene-2-carboxylic acid is O=C(O)c1sccc1NCc1cc(Cl)nc(Cl)n1.
What is the InChIKey of 3-[(2,6-dichloropyrimidin-4-yl)methylamino]thiophene-2-carboxylic acid?
The InChIKey is UUAIQLQOLUNYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2N3O2S/c11-7-3-5(14-10(12)15-7)4-13-6-1-2-18-8(6)9(16)17/h1-3,13H,4H2,(H,16,17).
What are the key properties of 3-[(2,6-dichloropyrimidin-4-yl)methylamino]thiophene-2-carboxylic acid?
3-[(2,6-dichloropyrimidin-4-yl)methylamino]thiophene-2-carboxylic acid has a molecular weight of 304.16 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dichloropyrimidin-4-yl)methylamino]thiophene-2-carboxylic acid is sourced from PubChem (CID 87891565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).