ethyl 1-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-chlorophenyl)methyl]piperidine-4-carboxylate

C25H31ClN2O3S — CID 18833676

About ethyl 1-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-chlorophenyl)methyl]piperidine-4-carboxylate

ethyl 1-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-chlorophenyl)methyl]piperidine-4-carboxylate (PubChem CID 18833676) has the molecular formula C25H31ClN2O3S and a molecular weight of 475.05 g/mol. Its IUPAC name is ethyl 1-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-chlorophenyl)methyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-chlorophenyl)methyl]piperidine-4-carboxylate
• PubChem CID: 18833676
• Molecular Formula: C25H31ClN2O3S
• Molecular Weight: 475.05 g/mol
• Exact Mass: 474.17
• IUPAC Name: ethyl 1-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-chlorophenyl)methyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(C(c2ccc(Cl)cc2)c2c(NC(C)=O)sc3c2CCCC3)CC1
• InChI: InChI=1S/C25H31ClN2O3S/c1-3-31-25(30)18-12-14-28(15-13-18)23(17-8-10-19(26)11-9-17)22-20-6-4-5-7-21(20)32-24(22)27-16(2)29/h8-11,18,23H,3-7,12-15H2,1-2H3,(H,27,29)
• InChIKey: XEARCDKYMYHBTN-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.05
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-chlorophenyl)methyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-chlorophenyl)methyl]piperidine-4-carboxylate (CID 18833676) is ethyl 1-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-chlorophenyl)methyl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-chlorophenyl)methyl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-chlorophenyl)methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(c2ccc(Cl)cc2)c2c(NC(C)=O)sc3c2CCCC3)CC1.

What is the InChIKey of ethyl 1-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-chlorophenyl)methyl]piperidine-4-carboxylate?

The InChIKey is XEARCDKYMYHBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN2O3S/c1-3-31-25(30)18-12-14-28(15-13-18)23(17-8-10-19(26)11-9-17)22-20-6-4-5-7-21(20)32-24(22)27-16(2)29/h8-11,18,23H,3-7,12-15H2,1-2H3,(H,27,29).

What are the key properties of ethyl 1-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-chlorophenyl)methyl]piperidine-4-carboxylate?

ethyl 1-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-chlorophenyl)methyl]piperidine-4-carboxylate has a molecular weight of 475.05 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-chlorophenyl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 18833676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).