5-[(2-bromophenoxy)methyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)furan-2-carboxamide

C21H17BrN2O3S — CID 19450249

About 5-[(2-bromophenoxy)methyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)furan-2-carboxamide

5-[(2-bromophenoxy)methyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)furan-2-carboxamide (PubChem CID 19450249) has the molecular formula C21H17BrN2O3S and a molecular weight of 457.35 g/mol. Its IUPAC name is 5-[(2-bromophenoxy)methyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(2-bromophenoxy)methyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)furan-2-carboxamide
• PubChem CID: 19450249
• Molecular Formula: C21H17BrN2O3S
• Molecular Weight: 457.35 g/mol
• Exact Mass: 456.01
• IUPAC Name: 5-[(2-bromophenoxy)methyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)furan-2-carboxamide
• SMILES: N#Cc1c(NC(=O)c2ccc(COc3ccccc3Br)o2)sc2c1CCCC2
• InChI: InChI=1S/C21H17BrN2O3S/c22-16-6-2-3-7-17(16)26-12-13-9-10-18(27-13)20(25)24-21-15(11-23)14-5-1-4-8-19(14)28-21/h2-3,6-7,9-10H,1,4-5,8,12H2,(H,24,25)
• InChIKey: SGNDALYVDJKOCR-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 75.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.35
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromophenoxy)methyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)furan-2-carboxamide?

The IUPAC name of 5-[(2-bromophenoxy)methyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)furan-2-carboxamide (CID 19450249) is 5-[(2-bromophenoxy)methyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)furan-2-carboxamide.

What is the SMILES notation for 5-[(2-bromophenoxy)methyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)furan-2-carboxamide?

The canonical SMILES for 5-[(2-bromophenoxy)methyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)furan-2-carboxamide is N#Cc1c(NC(=O)c2ccc(COc3ccccc3Br)o2)sc2c1CCCC2.

What is the InChIKey of 5-[(2-bromophenoxy)methyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)furan-2-carboxamide?

The InChIKey is SGNDALYVDJKOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O3S/c22-16-6-2-3-7-17(16)26-12-13-9-10-18(27-13)20(25)24-21-15(11-23)14-5-1-4-8-19(14)28-21/h2-3,6-7,9-10H,1,4-5,8,12H2,(H,24,25).

What are the key properties of 5-[(2-bromophenoxy)methyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)furan-2-carboxamide?

5-[(2-bromophenoxy)methyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)furan-2-carboxamide has a molecular weight of 457.35 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-bromophenoxy)methyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)furan-2-carboxamide is sourced from PubChem (CID 19450249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).