[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H23ClN2O3S2 — CID 16570175

About [2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 16570175) has the molecular formula C20H23ClN2O3S2 and a molecular weight of 439.00 g/mol. Its IUPAC name is [2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: [2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 16570175
• Molecular Formula: C20H23ClN2O3S2
• Molecular Weight: 439.00 g/mol
• Exact Mass: 438.08
• IUPAC Name: [2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: O=C(OCC(=O)N1CCN(Cc2ccc(Cl)s2)CC1)c1csc2c1CCCC2
• InChI: InChI=1S/C20H23ClN2O3S2/c21-18-6-5-14(28-18)11-22-7-9-23(10-8-22)19(24)12-26-20(25)16-13-27-17-4-2-1-3-15(16)17/h5-6,13H,1-4,7-12H2
• InChIKey: LJTFLQKZFBKDCF-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 49.85 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.00
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of [2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 16570175) is [2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for [2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for [2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is O=C(OCC(=O)N1CCN(Cc2ccc(Cl)s2)CC1)c1csc2c1CCCC2.

What is the InChIKey of [2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is LJTFLQKZFBKDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O3S2/c21-18-6-5-14(28-18)11-22-7-9-23(10-8-22)19(24)12-26-20(25)16-13-27-17-4-2-1-3-15(16)17/h5-6,13H,1-4,7-12H2.

What are the key properties of [2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 439.00 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 16570175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).