ethyl 2-[(2-chloroacetyl)amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate

C14H20ClN2O3S+ — CID 2384402

About ethyl 2-[(2-chloroacetyl)amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate

ethyl 2-[(2-chloroacetyl)amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate (PubChem CID 2384402) has the molecular formula C14H20ClN2O3S+ and a molecular weight of 331.85 g/mol. Its IUPAC name is ethyl 2-[(2-chloroacetyl)amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(2-chloroacetyl)amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
• PubChem CID: 2384402
• Molecular Formula: C14H20ClN2O3S+
• Molecular Weight: 331.85 g/mol
• Exact Mass: 331.09
• IUPAC Name: ethyl 2-[(2-chloroacetyl)amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CCl)sc2c1CC[NH+](CC)C2
• InChI: InChI=1S/C14H19ClN2O3S/c1-3-17-6-5-9-10(8-17)21-13(16-11(18)7-15)12(9)14(19)20-4-2/h3-8H2,1-2H3,(H,16,18)/p+1
• InChIKey: XZRKMSHLBYOREH-UHFFFAOYSA-O
• XLogP: 1.06
• TPSA: 59.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	331.85
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-chloroacetyl)amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?

The IUPAC name of ethyl 2-[(2-chloroacetyl)amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate (CID 2384402) is ethyl 2-[(2-chloroacetyl)amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate.

What is the SMILES notation for ethyl 2-[(2-chloroacetyl)amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?

The canonical SMILES for ethyl 2-[(2-chloroacetyl)amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate is CCOC(=O)c1c(NC(=O)CCl)sc2c1CC[NH+](CC)C2.

What is the InChIKey of ethyl 2-[(2-chloroacetyl)amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?

The InChIKey is XZRKMSHLBYOREH-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H19ClN2O3S/c1-3-17-6-5-9-10(8-17)21-13(16-11(18)7-15)12(9)14(19)20-4-2/h3-8H2,1-2H3,(H,16,18)/p+1.

What are the key properties of ethyl 2-[(2-chloroacetyl)amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?

ethyl 2-[(2-chloroacetyl)amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate has a molecular weight of 331.85 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2-chloroacetyl)amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate is sourced from PubChem (CID 2384402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).