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

C20H25N2O3S+ — CID 7163835

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

ethyl 6-ethyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate (PubChem CID 7163835) has the molecular formula C20H25N2O3S+ and a molecular weight of 373.50 g/mol. Its IUPAC name is ethyl 6-ethyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-ethyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
• PubChem CID: 7163835
• Molecular Formula: C20H25N2O3S+
• Molecular Weight: 373.50 g/mol
• Exact Mass: 373.16
• IUPAC Name: ethyl 6-ethyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)c2cccc(C)c2)sc2c1CC[NH+](CC)C2
• InChI: InChI=1S/C20H24N2O3S/c1-4-22-10-9-15-16(12-22)26-19(17(15)20(24)25-5-2)21-18(23)14-8-6-7-13(3)11-14/h6-8,11H,4-5,9-10,12H2,1-3H3,(H,21,23)/p+1
• InChIKey: HZASUDCWAMOEHA-UHFFFAOYSA-O
• XLogP: 2.45
• TPSA: 59.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.50
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of ethyl 6-ethyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate (CID 7163835) is ethyl 6-ethyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate.

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

The canonical SMILES for ethyl 6-ethyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cccc(C)c2)sc2c1CC[NH+](CC)C2.

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

The InChIKey is HZASUDCWAMOEHA-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24N2O3S/c1-4-22-10-9-15-16(12-22)26-19(17(15)20(24)25-5-2)21-18(23)14-8-6-7-13(3)11-14/h6-8,11H,4-5,9-10,12H2,1-3H3,(H,21,23)/p+1.

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

ethyl 6-ethyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate has a molecular weight of 373.50 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-ethyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate is sourced from PubChem (CID 7163835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).