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

C18H19Cl2N2O3S+ — CID 7136002

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

methyl 2-[(2,4-dichlorobenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate (PubChem CID 7136002) has the molecular formula C18H19Cl2N2O3S+ and a molecular weight of 414.33 g/mol. Its IUPAC name is methyl 2-[(2,4-dichlorobenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(2,4-dichlorobenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
• PubChem CID: 7136002
• Molecular Formula: C18H19Cl2N2O3S+
• Molecular Weight: 414.33 g/mol
• Exact Mass: 413.05
• IUPAC Name: methyl 2-[(2,4-dichlorobenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
• SMILES: CC[NH+]1CCc2c(sc(NC(=O)c3ccc(Cl)cc3Cl)c2C(=O)OC)C1
• InChI: InChI=1S/C18H18Cl2N2O3S/c1-3-22-7-6-12-14(9-22)26-17(15(12)18(24)25-2)21-16(23)11-5-4-10(19)8-13(11)20/h4-5,8H,3,6-7,9H2,1-2H3,(H,21,23)/p+1
• InChIKey: IJPLALSCJWJPDZ-UHFFFAOYSA-O
• XLogP: 3.05
• TPSA: 59.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.33
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of methyl 2-[(2,4-dichlorobenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate (CID 7136002) is methyl 2-[(2,4-dichlorobenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate.

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

The canonical SMILES for methyl 2-[(2,4-dichlorobenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate is CC[NH+]1CCc2c(sc(NC(=O)c3ccc(Cl)cc3Cl)c2C(=O)OC)C1.

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

The InChIKey is IJPLALSCJWJPDZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18Cl2N2O3S/c1-3-22-7-6-12-14(9-22)26-17(15(12)18(24)25-2)21-16(23)11-5-4-10(19)8-13(11)20/h4-5,8H,3,6-7,9H2,1-2H3,(H,21,23)/p+1.

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

methyl 2-[(2,4-dichlorobenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate has a molecular weight of 414.33 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2,4-dichlorobenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate is sourced from PubChem (CID 7136002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).