5-bromo-3-methyl-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1-benzofuran-2-carboxamide

C20H21BrN2O2S — CID 35344004

About 5-bromo-3-methyl-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1-benzofuran-2-carboxamide

5-bromo-3-methyl-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1-benzofuran-2-carboxamide (PubChem CID 35344004) has the molecular formula C20H21BrN2O2S and a molecular weight of 433.37 g/mol. Its IUPAC name is 5-bromo-3-methyl-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-3-methyl-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1-benzofuran-2-carboxamide
• PubChem CID: 35344004
• Molecular Formula: C20H21BrN2O2S
• Molecular Weight: 433.37 g/mol
• Exact Mass: 432.05
• IUPAC Name: 5-bromo-3-methyl-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1-benzofuran-2-carboxamide
• SMILES: Cc1c(C(=O)NC[C@@H](c2cccs2)N2CCCC2)oc2ccc(Br)cc12
• InChI: InChI=1S/C20H21BrN2O2S/c1-13-15-11-14(21)6-7-17(15)25-19(13)20(24)22-12-16(18-5-4-10-26-18)23-8-2-3-9-23/h4-7,10-11,16H,2-3,8-9,12H2,1H3,(H,22,24)/t16-/m0/s1
• InChIKey: PDASQOLIHRNOIQ-INIZCTEOSA-N
• XLogP: 5.13
• TPSA: 45.48 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	433.37
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1-benzofuran-2-carboxamide?

The IUPAC name of 5-bromo-3-methyl-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1-benzofuran-2-carboxamide (CID 35344004) is 5-bromo-3-methyl-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for 5-bromo-3-methyl-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1-benzofuran-2-carboxamide?

The canonical SMILES for 5-bromo-3-methyl-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1-benzofuran-2-carboxamide is Cc1c(C(=O)NC[C@@H](c2cccs2)N2CCCC2)oc2ccc(Br)cc12.

What is the InChIKey of 5-bromo-3-methyl-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1-benzofuran-2-carboxamide?

The InChIKey is PDASQOLIHRNOIQ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21BrN2O2S/c1-13-15-11-14(21)6-7-17(15)25-19(13)20(24)22-12-16(18-5-4-10-26-18)23-8-2-3-9-23/h4-7,10-11,16H,2-3,8-9,12H2,1H3,(H,22,24)/t16-/m0/s1.

What are the key properties of 5-bromo-3-methyl-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1-benzofuran-2-carboxamide?

5-bromo-3-methyl-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1-benzofuran-2-carboxamide has a molecular weight of 433.37 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-methyl-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 35344004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).