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

C31H35Cl2N3OS — CID 10415557

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

N-[3-cyano-6-[(2,4-dichlorophenyl)methyl-(3-phenylpropyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide (PubChem CID 10415557) has the molecular formula C31H35Cl2N3OS and a molecular weight of 568.61 g/mol. Its IUPAC name is N-[3-cyano-6-[(2,4-dichlorophenyl)methyl-(3-phenylpropyl)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-phenylpropyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide
• PubChem CID: 10415557
• Molecular Formula: C31H35Cl2N3OS
• Molecular Weight: 568.61 g/mol
• Exact Mass: 567.19
• IUPAC Name: N-[3-cyano-6-[(2,4-dichlorophenyl)methyl-(3-phenylpropyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide
• SMILES: CCC(CC)C(=O)Nc1sc2c(c1C#N)CCC(N(CCCc1ccccc1)Cc1ccc(Cl)cc1Cl)C2
• InChI: InChI=1S/C31H35Cl2N3OS/c1-3-22(4-2)30(37)35-31-27(19-34)26-15-14-25(18-29(26)38-31)36(16-8-11-21-9-6-5-7-10-21)20-23-12-13-24(32)17-28(23)33/h5-7,9-10,12-13,17,22,25H,3-4,8,11,14-16,18,20H2,1-2H3,(H,35,37)
• InChIKey: HGFBEBZWPVNRMS-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 56.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.61
LogP ≤ 5	8.29
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-phenylpropyl)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-phenylpropyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide (CID 10415557) is N-[3-cyano-6-[(2,4-dichlorophenyl)methyl-(3-phenylpropyl)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-phenylpropyl)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-phenylpropyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide is CCC(CC)C(=O)Nc1sc2c(c1C#N)CCC(N(CCCc1ccccc1)Cc1ccc(Cl)cc1Cl)C2.

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

The InChIKey is HGFBEBZWPVNRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35Cl2N3OS/c1-3-22(4-2)30(37)35-31-27(19-34)26-15-14-25(18-29(26)38-31)36(16-8-11-21-9-6-5-7-10-21)20-23-12-13-24(32)17-28(23)33/h5-7,9-10,12-13,17,22,25H,3-4,8,11,14-16,18,20H2,1-2H3,(H,35,37).

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

N-[3-cyano-6-[(2,4-dichlorophenyl)methyl-(3-phenylpropyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide has a molecular weight of 568.61 g/mol, XLogP of 8.29, 11 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-phenylpropyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylbutanamide is sourced from PubChem (CID 10415557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).