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

C21H23BrN2O3S — CID 19236732

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

3-(2-bromo-4,5-dimethoxyphenyl)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide (PubChem CID 19236732) has the molecular formula C21H23BrN2O3S and a molecular weight of 463.40 g/mol. Its IUPAC name is 3-(2-bromo-4,5-dimethoxyphenyl)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide.

Molecular Properties

• Compound Name: 3-(2-bromo-4,5-dimethoxyphenyl)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
• PubChem CID: 19236732
• Molecular Formula: C21H23BrN2O3S
• Molecular Weight: 463.40 g/mol
• Exact Mass: 462.06
• IUPAC Name: 3-(2-bromo-4,5-dimethoxyphenyl)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
• SMILES: COc1cc(Br)c(CCC(=O)Nc2sc3c(c2C#N)CCC(C)C3)cc1OC
• InChI: InChI=1S/C21H23BrN2O3S/c1-12-4-6-14-15(11-23)21(28-19(14)8-12)24-20(25)7-5-13-9-17(26-2)18(27-3)10-16(13)22/h9-10,12H,4-8H2,1-3H3,(H,24,25)
• InChIKey: MHVAJDPDIZIHJM-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.40
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-(2-bromo-4,5-dimethoxyphenyl)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide (CID 19236732) is 3-(2-bromo-4,5-dimethoxyphenyl)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide.

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

The canonical SMILES for 3-(2-bromo-4,5-dimethoxyphenyl)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide is COc1cc(Br)c(CCC(=O)Nc2sc3c(c2C#N)CCC(C)C3)cc1OC.

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

The InChIKey is MHVAJDPDIZIHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O3S/c1-12-4-6-14-15(11-23)21(28-19(14)8-12)24-20(25)7-5-13-9-17(26-2)18(27-3)10-16(13)22/h9-10,12H,4-8H2,1-3H3,(H,24,25).

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

3-(2-bromo-4,5-dimethoxyphenyl)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide has a molecular weight of 463.40 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-bromo-4,5-dimethoxyphenyl)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide is sourced from PubChem (CID 19236732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).