3-chloro-6-methyl-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1-benzothiophene-2-carboxamide

C20H21ClN2OS2 — CID 34954611

About 3-chloro-6-methyl-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1-benzothiophene-2-carboxamide

3-chloro-6-methyl-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1-benzothiophene-2-carboxamide (PubChem CID 34954611) has the molecular formula C20H21ClN2OS2 and a molecular weight of 404.99 g/mol. Its IUPAC name is 3-chloro-6-methyl-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-6-methyl-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 34954611
• Molecular Formula: C20H21ClN2OS2
• Molecular Weight: 404.99 g/mol
• Exact Mass: 404.08
• IUPAC Name: 3-chloro-6-methyl-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1-benzothiophene-2-carboxamide
• SMILES: Cc1ccc2c(Cl)c(C(=O)NC[C@H](c3cccs3)N3CCCC3)sc2c1
• InChI: InChI=1S/C20H21ClN2OS2/c1-13-6-7-14-17(11-13)26-19(18(14)21)20(24)22-12-15(16-5-4-10-25-16)23-8-2-3-9-23/h4-7,10-11,15H,2-3,8-9,12H2,1H3,(H,22,24)/t15-/m1/s1
• InChIKey: ZPQUHRVAQXOOJW-OAHLLOKOSA-N
• XLogP: 5.49
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.99
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-methyl-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-chloro-6-methyl-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1-benzothiophene-2-carboxamide (CID 34954611) is 3-chloro-6-methyl-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3-chloro-6-methyl-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3-chloro-6-methyl-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1-benzothiophene-2-carboxamide is Cc1ccc2c(Cl)c(C(=O)NC[C@H](c3cccs3)N3CCCC3)sc2c1.

What is the InChIKey of 3-chloro-6-methyl-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1-benzothiophene-2-carboxamide?

The InChIKey is ZPQUHRVAQXOOJW-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H21ClN2OS2/c1-13-6-7-14-17(11-13)26-19(18(14)21)20(24)22-12-15(16-5-4-10-25-16)23-8-2-3-9-23/h4-7,10-11,15H,2-3,8-9,12H2,1H3,(H,22,24)/t15-/m1/s1.

What are the key properties of 3-chloro-6-methyl-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1-benzothiophene-2-carboxamide?

3-chloro-6-methyl-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 404.99 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-6-methyl-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 34954611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).