1-[[5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]pyridin-1-ium-3-carboxamide chloride

C19H14Cl2N4O2S — CID 18229610

About 1-[[5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]pyridin-1-ium-3-carboxamide chloride

1-[[5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]pyridin-1-ium-3-carboxamide chloride (PubChem CID 18229610) has the molecular formula C19H14Cl2N4O2S and a molecular weight of 433.32 g/mol. Its IUPAC name is 1-[[5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]pyridin-1-ium-3-carboxamide chloride.

Molecular Properties

• Compound Name: 1-[[5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]pyridin-1-ium-3-carboxamide chloride
• PubChem CID: 18229610
• Molecular Formula: C19H14Cl2N4O2S
• Molecular Weight: 433.32 g/mol
• Exact Mass: 432.02
• IUPAC Name: 1-[[5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]pyridin-1-ium-3-carboxamide chloride
• SMILES: NC(=O)c1ccc[n+](Cc2nc3scc(-c4ccc(Cl)cc4)c3c(=O)[nH]2)c1.[Cl-]
• InChI: InChI=1S/C19H13ClN4O2S.ClH/c20-13-5-3-11(4-6-13)14-10-27-19-16(14)18(26)22-15(23-19)9-24-7-1-2-12(8-24)17(21)25;/h1-8,10H,9H2,(H2-,21,22,23,25,26);1H
• InChIKey: GMGMIVMIOKAQPB-UHFFFAOYSA-N
• XLogP: -0.26
• TPSA: 92.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.32
LogP ≤ 5	-0.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]pyridin-1-ium-3-carboxamide chloride?

The IUPAC name of 1-[[5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]pyridin-1-ium-3-carboxamide chloride (CID 18229610) is 1-[[5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]pyridin-1-ium-3-carboxamide chloride.

What is the SMILES notation for 1-[[5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]pyridin-1-ium-3-carboxamide chloride?

The canonical SMILES for 1-[[5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]pyridin-1-ium-3-carboxamide chloride is NC(=O)c1ccc[n+](Cc2nc3scc(-c4ccc(Cl)cc4)c3c(=O)[nH]2)c1.[Cl-].

What is the InChIKey of 1-[[5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]pyridin-1-ium-3-carboxamide chloride?

The InChIKey is GMGMIVMIOKAQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4O2S.ClH/c20-13-5-3-11(4-6-13)14-10-27-19-16(14)18(26)22-15(23-19)9-24-7-1-2-12(8-24)17(21)25;/h1-8,10H,9H2,(H2-,21,22,23,25,26);1H.

What are the key properties of 1-[[5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]pyridin-1-ium-3-carboxamide chloride?

1-[[5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]pyridin-1-ium-3-carboxamide chloride has a molecular weight of 433.32 g/mol, XLogP of -0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]pyridin-1-ium-3-carboxamide chloride is sourced from PubChem (CID 18229610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).