N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetamide

C22H19Cl2N3O2S — CID 2401711

About N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetamide

N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetamide (PubChem CID 2401711) has the molecular formula C22H19Cl2N3O2S and a molecular weight of 460.39 g/mol. Its IUPAC name is N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetamide.

Molecular Properties

• Compound Name: N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetamide
• PubChem CID: 2401711
• Molecular Formula: C22H19Cl2N3O2S
• Molecular Weight: 460.39 g/mol
• Exact Mass: 459.06
• IUPAC Name: N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetamide
• SMILES: Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)c2n1
• InChI: InChI=1S/C22H19Cl2N3O2S/c1-11-3-5-13-15(9-25)22(30-18(13)7-11)27-19(28)10-29-21-17(24)8-16(23)14-6-4-12(2)26-20(14)21/h4,6,8,11H,3,5,7,10H2,1-2H3,(H,27,28)/t11-/m0/s1
• InChIKey: IXWXLTZNALJVPB-NSHDSACASA-N
• XLogP: 5.93
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.39
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetamide?

The IUPAC name of N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetamide (CID 2401711) is N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetamide.

What is the SMILES notation for N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetamide?

The canonical SMILES for N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetamide is Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)c2n1.

What is the InChIKey of N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetamide?

The InChIKey is IXWXLTZNALJVPB-NSHDSACASA-N. The full InChI is InChI=1S/C22H19Cl2N3O2S/c1-11-3-5-13-15(9-25)22(30-18(13)7-11)27-19(28)10-29-21-17(24)8-16(23)14-6-4-12(2)26-20(14)21/h4,6,8,11H,3,5,7,10H2,1-2H3,(H,27,28)/t11-/m0/s1.

What are the key properties of N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetamide?

N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetamide has a molecular weight of 460.39 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetamide is sourced from PubChem (CID 2401711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).