[2-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate

C23H22N2O5S — CID 16540444

About [2-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate

[2-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate (PubChem CID 16540444) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is [2-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate.

Molecular Properties

• Compound Name: [2-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate
• PubChem CID: 16540444
• Molecular Formula: C23H22N2O5S
• Molecular Weight: 438.51 g/mol
• Exact Mass: 438.12
• IUPAC Name: [2-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate
• SMILES: COC(=O)c1c(NC(=O)COC(=O)c2ccc3ccccc3n2)sc2c1CCC(C)C2
• InChI: InChI=1S/C23H22N2O5S/c1-13-7-9-15-18(11-13)31-21(20(15)23(28)29-2)25-19(26)12-30-22(27)17-10-8-14-5-3-4-6-16(14)24-17/h3-6,8,10,13H,7,9,11-12H2,1-2H3,(H,25,26)
• InChIKey: SSPZTHOYMFEIKM-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 94.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.51
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [2-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate (CID 16540444) is [2-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate.

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

The canonical SMILES for [2-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate is COC(=O)c1c(NC(=O)COC(=O)c2ccc3ccccc3n2)sc2c1CCC(C)C2.

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

The InChIKey is SSPZTHOYMFEIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5S/c1-13-7-9-15-18(11-13)31-21(20(15)23(28)29-2)25-19(26)12-30-22(27)17-10-8-14-5-3-4-6-16(14)24-17/h3-6,8,10,13H,7,9,11-12H2,1-2H3,(H,25,26).

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

[2-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate has a molecular weight of 438.51 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate is sourced from PubChem (CID 16540444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).