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

C21H27N2O5S+ — CID 7135887

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

ethyl 2-[(3,5-dimethoxybenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate (PubChem CID 7135887) has the molecular formula C21H27N2O5S+ and a molecular weight of 419.52 g/mol. Its IUPAC name is ethyl 2-[(3,5-dimethoxybenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(3,5-dimethoxybenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
• PubChem CID: 7135887
• Molecular Formula: C21H27N2O5S+
• Molecular Weight: 419.52 g/mol
• Exact Mass: 419.16
• IUPAC Name: ethyl 2-[(3,5-dimethoxybenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)c2cc(OC)cc(OC)c2)sc2c1CC[NH+](CC)C2
• InChI: InChI=1S/C21H26N2O5S/c1-5-23-8-7-16-17(12-23)29-20(18(16)21(25)28-6-2)22-19(24)13-9-14(26-3)11-15(10-13)27-4/h9-11H,5-8,12H2,1-4H3,(H,22,24)/p+1
• InChIKey: XWVOUUSWXKZJKF-UHFFFAOYSA-O
• XLogP: 2.16
• TPSA: 78.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.52
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[(3,5-dimethoxybenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate (CID 7135887) is ethyl 2-[(3,5-dimethoxybenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate.

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

The canonical SMILES for ethyl 2-[(3,5-dimethoxybenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cc(OC)cc(OC)c2)sc2c1CC[NH+](CC)C2.

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

The InChIKey is XWVOUUSWXKZJKF-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N2O5S/c1-5-23-8-7-16-17(12-23)29-20(18(16)21(25)28-6-2)22-19(24)13-9-14(26-3)11-15(10-13)27-4/h9-11H,5-8,12H2,1-4H3,(H,22,24)/p+1.

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

ethyl 2-[(3,5-dimethoxybenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate has a molecular weight of 419.52 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3,5-dimethoxybenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate is sourced from PubChem (CID 7135887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).