2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide

C18H20ClN3OS2 — CID 9295838

About 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide

2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide (PubChem CID 9295838) has the molecular formula C18H20ClN3OS2 and a molecular weight of 393.97 g/mol. Its IUPAC name is 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
• PubChem CID: 9295838
• Molecular Formula: C18H20ClN3OS2
• Molecular Weight: 393.97 g/mol
• Exact Mass: 393.07
• IUPAC Name: 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
• SMILES: C[C@H]1CCc2c(sc(NC(=O)CN(C)Cc3ccc(Cl)s3)c2C#N)C1
• InChI: InChI=1S/C18H20ClN3OS2/c1-11-3-5-13-14(8-20)18(25-15(13)7-11)21-17(23)10-22(2)9-12-4-6-16(19)24-12/h4,6,11H,3,5,7,9-10H2,1-2H3,(H,21,23)/t11-/m0/s1
• InChIKey: YOSYAQQKHVMVOB-NSHDSACASA-N
• XLogP: 4.53
• TPSA: 56.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.97
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide (CID 9295838) is 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide.

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

The canonical SMILES for 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide is C[C@H]1CCc2c(sc(NC(=O)CN(C)Cc3ccc(Cl)s3)c2C#N)C1.

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

The InChIKey is YOSYAQQKHVMVOB-NSHDSACASA-N. The full InChI is InChI=1S/C18H20ClN3OS2/c1-11-3-5-13-14(8-20)18(25-15(13)7-11)21-17(23)10-22(2)9-12-4-6-16(19)24-12/h4,6,11H,3,5,7,9-10H2,1-2H3,(H,21,23)/t11-/m0/s1.

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

2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide has a molecular weight of 393.97 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide is sourced from PubChem (CID 9295838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).