5-bromo-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methoxy-3-methylbenzamide

C19H19BrN2O2S — CID 3958355

About 5-bromo-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methoxy-3-methylbenzamide

5-bromo-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methoxy-3-methylbenzamide (PubChem CID 3958355) has the molecular formula C19H19BrN2O2S and a molecular weight of 419.34 g/mol. Its IUPAC name is 5-bromo-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methoxy-3-methylbenzamide.

Molecular Properties

• Compound Name: 5-bromo-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methoxy-3-methylbenzamide
• PubChem CID: 3958355
• Molecular Formula: C19H19BrN2O2S
• Molecular Weight: 419.34 g/mol
• Exact Mass: 418.04
• IUPAC Name: 5-bromo-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methoxy-3-methylbenzamide
• SMILES: COc1c(C)cc(Br)cc1C(=O)Nc1sc2c(c1C#N)CCC(C)C2
• InChI: InChI=1S/C19H19BrN2O2S/c1-10-4-5-13-15(9-21)19(25-16(13)6-10)22-18(23)14-8-12(20)7-11(2)17(14)24-3/h7-8,10H,4-6H2,1-3H3,(H,22,23)
• InChIKey: YKZCUXQDDWPHPR-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 62.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.34
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methoxy-3-methylbenzamide?

The IUPAC name of 5-bromo-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methoxy-3-methylbenzamide (CID 3958355) is 5-bromo-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methoxy-3-methylbenzamide.

What is the SMILES notation for 5-bromo-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methoxy-3-methylbenzamide?

The canonical SMILES for 5-bromo-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methoxy-3-methylbenzamide is COc1c(C)cc(Br)cc1C(=O)Nc1sc2c(c1C#N)CCC(C)C2.

What is the InChIKey of 5-bromo-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methoxy-3-methylbenzamide?

The InChIKey is YKZCUXQDDWPHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O2S/c1-10-4-5-13-15(9-21)19(25-16(13)6-10)22-18(23)14-8-12(20)7-11(2)17(14)24-3/h7-8,10H,4-6H2,1-3H3,(H,22,23).

What are the key properties of 5-bromo-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methoxy-3-methylbenzamide?

5-bromo-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methoxy-3-methylbenzamide has a molecular weight of 419.34 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methoxy-3-methylbenzamide is sourced from PubChem (CID 3958355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).