N-[6-[(3,4-dichlorophenyl)methyl-methylamino]-3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide

C23H30Cl2N2OS — CID 142873790

About N-[6-[(3,4-dichlorophenyl)methyl-methylamino]-3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide

N-[6-[(3,4-dichlorophenyl)methyl-methylamino]-3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide (PubChem CID 142873790) has the molecular formula C23H30Cl2N2OS and a molecular weight of 453.48 g/mol. Its IUPAC name is N-[6-[(3,4-dichlorophenyl)methyl-methylamino]-3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide.

Molecular Properties

• Compound Name: N-[6-[(3,4-dichlorophenyl)methyl-methylamino]-3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide
• PubChem CID: 142873790
• Molecular Formula: C23H30Cl2N2OS
• Molecular Weight: 453.48 g/mol
• Exact Mass: 452.15
• IUPAC Name: N-[6-[(3,4-dichlorophenyl)methyl-methylamino]-3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide
• SMILES: CCC(CC)C(=O)Nc1sc2c(c1C)CCC(N(C)Cc1ccc(Cl)c(Cl)c1)C2
• InChI: InChI=1S/C23H30Cl2N2OS/c1-5-16(6-2)22(28)26-23-14(3)18-9-8-17(12-21(18)29-23)27(4)13-15-7-10-19(24)20(25)11-15/h7,10-11,16-17H,5-6,8-9,12-13H2,1-4H3,(H,26,28)
• InChIKey: CNFROCWVCHIRQK-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.48
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[6-[(3,4-dichlorophenyl)methyl-methylamino]-3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide?

The IUPAC name of N-[6-[(3,4-dichlorophenyl)methyl-methylamino]-3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide (CID 142873790) is N-[6-[(3,4-dichlorophenyl)methyl-methylamino]-3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide.

What is the SMILES notation for N-[6-[(3,4-dichlorophenyl)methyl-methylamino]-3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide?

The canonical SMILES for N-[6-[(3,4-dichlorophenyl)methyl-methylamino]-3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide is CCC(CC)C(=O)Nc1sc2c(c1C)CCC(N(C)Cc1ccc(Cl)c(Cl)c1)C2.

What is the InChIKey of N-[6-[(3,4-dichlorophenyl)methyl-methylamino]-3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide?

The InChIKey is CNFROCWVCHIRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30Cl2N2OS/c1-5-16(6-2)22(28)26-23-14(3)18-9-8-17(12-21(18)29-23)27(4)13-15-7-10-19(24)20(25)11-15/h7,10-11,16-17H,5-6,8-9,12-13H2,1-4H3,(H,26,28).

What are the key properties of N-[6-[(3,4-dichlorophenyl)methyl-methylamino]-3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide?

N-[6-[(3,4-dichlorophenyl)methyl-methylamino]-3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide has a molecular weight of 453.48 g/mol, XLogP of 6.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(3,4-dichlorophenyl)methyl-methylamino]-3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide is sourced from PubChem (CID 142873790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).