N-[3-[(2-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide

C21H25ClN2OS — CID 18833765

About N-[3-[(2-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide

N-[3-[(2-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide (PubChem CID 18833765) has the molecular formula C21H25ClN2OS and a molecular weight of 388.96 g/mol. Its IUPAC name is N-[3-[(2-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-[(2-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
• PubChem CID: 18833765
• Molecular Formula: C21H25ClN2OS
• Molecular Weight: 388.96 g/mol
• Exact Mass: 388.14
• IUPAC Name: N-[3-[(2-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
• SMILES: CC(=O)Nc1sc2c(c1C(c1ccccc1Cl)N1CCCC1)CCCC2
• InChI: InChI=1S/C21H25ClN2OS/c1-14(25)23-21-19(16-9-3-5-11-18(16)26-21)20(24-12-6-7-13-24)15-8-2-4-10-17(15)22/h2,4,8,10,20H,3,5-7,9,11-13H2,1H3,(H,23,25)
• InChIKey: MORKCCFPAVGDPL-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.96
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?

The IUPAC name of N-[3-[(2-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide (CID 18833765) is N-[3-[(2-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide.

What is the SMILES notation for N-[3-[(2-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?

The canonical SMILES for N-[3-[(2-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide is CC(=O)Nc1sc2c(c1C(c1ccccc1Cl)N1CCCC1)CCCC2.

What is the InChIKey of N-[3-[(2-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?

The InChIKey is MORKCCFPAVGDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2OS/c1-14(25)23-21-19(16-9-3-5-11-18(16)26-21)20(24-12-6-7-13-24)15-8-2-4-10-17(15)22/h2,4,8,10,20H,3,5-7,9,11-13H2,1H3,(H,23,25).

What are the key properties of N-[3-[(2-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?

N-[3-[(2-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide has a molecular weight of 388.96 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide is sourced from PubChem (CID 18833765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).