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

C20H26N3O3S+ — CID 7136033

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

methyl 2-[[4-(dimethylamino)benzoyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate (PubChem CID 7136033) has the molecular formula C20H26N3O3S+ and a molecular weight of 388.51 g/mol. Its IUPAC name is methyl 2-[[4-(dimethylamino)benzoyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-(dimethylamino)benzoyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
• PubChem CID: 7136033
• Molecular Formula: C20H26N3O3S+
• Molecular Weight: 388.51 g/mol
• Exact Mass: 388.17
• IUPAC Name: methyl 2-[[4-(dimethylamino)benzoyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
• SMILES: CC[NH+]1CCc2c(sc(NC(=O)c3ccc(N(C)C)cc3)c2C(=O)OC)C1
• InChI: InChI=1S/C20H25N3O3S/c1-5-23-11-10-15-16(12-23)27-19(17(15)20(25)26-4)21-18(24)13-6-8-14(9-7-13)22(2)3/h6-9H,5,10-12H2,1-4H3,(H,21,24)/p+1
• InChIKey: ZSGAYGIZZQAVBR-UHFFFAOYSA-O
• XLogP: 1.81
• TPSA: 63.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.51
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[4-(dimethylamino)benzoyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate (CID 7136033) is methyl 2-[[4-(dimethylamino)benzoyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate.

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

The canonical SMILES for methyl 2-[[4-(dimethylamino)benzoyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate is CC[NH+]1CCc2c(sc(NC(=O)c3ccc(N(C)C)cc3)c2C(=O)OC)C1.

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

The InChIKey is ZSGAYGIZZQAVBR-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25N3O3S/c1-5-23-11-10-15-16(12-23)27-19(17(15)20(25)26-4)21-18(24)13-6-8-14(9-7-13)22(2)3/h6-9H,5,10-12H2,1-4H3,(H,21,24)/p+1.

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

methyl 2-[[4-(dimethylamino)benzoyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate has a molecular weight of 388.51 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-(dimethylamino)benzoyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate is sourced from PubChem (CID 7136033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).