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

C19H18N6OS — CID 7028986

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

N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(5-phenyltetrazol-2-yl)acetamide (PubChem CID 7028986) has the molecular formula C19H18N6OS and a molecular weight of 378.46 g/mol. Its IUPAC name is N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(5-phenyltetrazol-2-yl)acetamide.

Molecular Properties

• Compound Name: N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(5-phenyltetrazol-2-yl)acetamide
• PubChem CID: 7028986
• Molecular Formula: C19H18N6OS
• Molecular Weight: 378.46 g/mol
• Exact Mass: 378.13
• IUPAC Name: N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(5-phenyltetrazol-2-yl)acetamide
• SMILES: C[C@@H]1CCc2c(sc(NC(=O)Cn3nnc(-c4ccccc4)n3)c2C#N)C1
• InChI: InChI=1S/C19H18N6OS/c1-12-7-8-14-15(10-20)19(27-16(14)9-12)21-17(26)11-25-23-18(22-24-25)13-5-3-2-4-6-13/h2-6,12H,7-9,11H2,1H3,(H,21,26)/t12-/m1/s1
• InChIKey: PKDWCPJXYKCFCP-GFCCVEGCSA-N
• XLogP: 3.04
• TPSA: 96.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.46
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(5-phenyltetrazol-2-yl)acetamide (CID 7028986) is N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(5-phenyltetrazol-2-yl)acetamide.

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

The canonical SMILES for N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(5-phenyltetrazol-2-yl)acetamide is C[C@@H]1CCc2c(sc(NC(=O)Cn3nnc(-c4ccccc4)n3)c2C#N)C1.

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

The InChIKey is PKDWCPJXYKCFCP-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H18N6OS/c1-12-7-8-14-15(10-20)19(27-16(14)9-12)21-17(26)11-25-23-18(22-24-25)13-5-3-2-4-6-13/h2-6,12H,7-9,11H2,1H3,(H,21,26)/t12-/m1/s1.

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

N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(5-phenyltetrazol-2-yl)acetamide has a molecular weight of 378.46 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(5-phenyltetrazol-2-yl)acetamide is sourced from PubChem (CID 7028986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).