[1-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-methyl-2-oxopyridine-4-carboxylate

C22H26N2O6S — CID 55737567

About [1-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-methyl-2-oxopyridine-4-carboxylate

[1-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-methyl-2-oxopyridine-4-carboxylate (PubChem CID 55737567) has the molecular formula C22H26N2O6S and a molecular weight of 446.53 g/mol. Its IUPAC name is [1-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-methyl-2-oxopyridine-4-carboxylate.

Molecular Properties

• Compound Name: [1-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-methyl-2-oxopyridine-4-carboxylate
• PubChem CID: 55737567
• Molecular Formula: C22H26N2O6S
• Molecular Weight: 446.53 g/mol
• Exact Mass: 446.15
• IUPAC Name: [1-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-methyl-2-oxopyridine-4-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(C)OC(=O)c2ccn(C)c(=O)c2)sc2c1CCC(C)C2
• InChI: InChI=1S/C22H26N2O6S/c1-5-29-22(28)18-15-7-6-12(2)10-16(15)31-20(18)23-19(26)13(3)30-21(27)14-8-9-24(4)17(25)11-14/h8-9,11-13H,5-7,10H2,1-4H3,(H,23,26)
• InChIKey: BUVCUQWNWZHZGG-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 103.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.53
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-methyl-2-oxopyridine-4-carboxylate?

The IUPAC name of [1-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-methyl-2-oxopyridine-4-carboxylate (CID 55737567) is [1-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-methyl-2-oxopyridine-4-carboxylate.

What is the SMILES notation for [1-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-methyl-2-oxopyridine-4-carboxylate?

The canonical SMILES for [1-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-methyl-2-oxopyridine-4-carboxylate is CCOC(=O)c1c(NC(=O)C(C)OC(=O)c2ccn(C)c(=O)c2)sc2c1CCC(C)C2.

What is the InChIKey of [1-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-methyl-2-oxopyridine-4-carboxylate?

The InChIKey is BUVCUQWNWZHZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6S/c1-5-29-22(28)18-15-7-6-12(2)10-16(15)31-20(18)23-19(26)13(3)30-21(27)14-8-9-24(4)17(25)11-14/h8-9,11-13H,5-7,10H2,1-4H3,(H,23,26).

What are the key properties of [1-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-methyl-2-oxopyridine-4-carboxylate?

[1-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-methyl-2-oxopyridine-4-carboxylate has a molecular weight of 446.53 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-methyl-2-oxopyridine-4-carboxylate is sourced from PubChem (CID 55737567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).