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

C27H35Cl2N3OS — CID 10006895

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

N-[3-cyano-6-[(2,4-dichlorophenyl)methyl-(3-methylbutyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide (PubChem CID 10006895) has the molecular formula C27H35Cl2N3OS and a molecular weight of 520.57 g/mol. Its IUPAC name is N-[3-cyano-6-[(2,4-dichlorophenyl)methyl-(3-methylbutyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide.

Molecular Properties

• Compound Name: N-[3-cyano-6-[(2,4-dichlorophenyl)methyl-(3-methylbutyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide
• PubChem CID: 10006895
• Molecular Formula: C27H35Cl2N3OS
• Molecular Weight: 520.57 g/mol
• Exact Mass: 519.19
• IUPAC Name: N-[3-cyano-6-[(2,4-dichlorophenyl)methyl-(3-methylbutyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide
• SMILES: CCC(CC)C(=O)Nc1sc2c(c1C#N)CCC(N(CCC(C)C)Cc1ccc(Cl)cc1Cl)C2
• InChI: InChI=1S/C27H35Cl2N3OS/c1-5-18(6-2)26(33)31-27-23(15-30)22-10-9-21(14-25(22)34-27)32(12-11-17(3)4)16-19-7-8-20(28)13-24(19)29/h7-8,13,17-18,21H,5-6,9-12,14,16H2,1-4H3,(H,31,33)
• InChIKey: AAUGAPYGODZMEQ-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 56.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.57
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[3-cyano-6-[(2,4-dichlorophenyl)methyl-(3-methylbutyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide (CID 10006895) is N-[3-cyano-6-[(2,4-dichlorophenyl)methyl-(3-methylbutyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide.

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

The canonical SMILES for N-[3-cyano-6-[(2,4-dichlorophenyl)methyl-(3-methylbutyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide is CCC(CC)C(=O)Nc1sc2c(c1C#N)CCC(N(CCC(C)C)Cc1ccc(Cl)cc1Cl)C2.

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

The InChIKey is AAUGAPYGODZMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35Cl2N3OS/c1-5-18(6-2)26(33)31-27-23(15-30)22-10-9-21(14-25(22)34-27)32(12-11-17(3)4)16-19-7-8-20(28)13-24(19)29/h7-8,13,17-18,21H,5-6,9-12,14,16H2,1-4H3,(H,31,33).

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

N-[3-cyano-6-[(2,4-dichlorophenyl)methyl-(3-methylbutyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide has a molecular weight of 520.57 g/mol, XLogP of 7.71, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-cyano-6-[(2,4-dichlorophenyl)methyl-(3-methylbutyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide is sourced from PubChem (CID 10006895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).