ethyl 6-methyl-2-(naphthalen-2-ylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C23H24N2O3S — CID 110191005

About ethyl 6-methyl-2-(naphthalen-2-ylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 6-methyl-2-(naphthalen-2-ylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 110191005) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is ethyl 6-methyl-2-(naphthalen-2-ylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-methyl-2-(naphthalen-2-ylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 110191005
• Molecular Formula: C23H24N2O3S
• Molecular Weight: 408.52 g/mol
• Exact Mass: 408.15
• IUPAC Name: ethyl 6-methyl-2-(naphthalen-2-ylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)Nc2ccc3ccccc3c2)sc2c1CCC(C)C2
• InChI: InChI=1S/C23H24N2O3S/c1-3-28-22(26)20-18-11-8-14(2)12-19(18)29-21(20)25-23(27)24-17-10-9-15-6-4-5-7-16(15)13-17/h4-7,9-10,13-14H,3,8,11-12H2,1-2H3,(H2,24,25,27)
• InChIKey: PEJOZASQVPBLME-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.52
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-2-(naphthalen-2-ylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 6-methyl-2-(naphthalen-2-ylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 110191005) is ethyl 6-methyl-2-(naphthalen-2-ylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 6-methyl-2-(naphthalen-2-ylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 6-methyl-2-(naphthalen-2-ylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)Nc2ccc3ccccc3c2)sc2c1CCC(C)C2.

What is the InChIKey of ethyl 6-methyl-2-(naphthalen-2-ylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is PEJOZASQVPBLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-3-28-22(26)20-18-11-8-14(2)12-19(18)29-21(20)25-23(27)24-17-10-9-15-6-4-5-7-16(15)13-17/h4-7,9-10,13-14H,3,8,11-12H2,1-2H3,(H2,24,25,27).

What are the key properties of ethyl 6-methyl-2-(naphthalen-2-ylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 6-methyl-2-(naphthalen-2-ylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 408.52 g/mol, XLogP of 5.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-methyl-2-(naphthalen-2-ylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 110191005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).