N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanamide

C22H24N6OS — CID 9044148

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanamide

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanamide (PubChem CID 9044148) has the molecular formula C22H24N6OS and a molecular weight of 420.54 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanamide.

Molecular Properties

• Compound Name: N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanamide
• PubChem CID: 9044148
• Molecular Formula: C22H24N6OS
• Molecular Weight: 420.54 g/mol
• Exact Mass: 420.17
• IUPAC Name: N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanamide
• SMILES: CC(C)c1ccc(-c2nnn(CCC(=O)Nc3sc4c(c3C#N)CCCC4)n2)cc1
• InChI: InChI=1S/C22H24N6OS/c1-14(2)15-7-9-16(10-8-15)21-25-27-28(26-21)12-11-20(29)24-22-18(13-23)17-5-3-4-6-19(17)30-22/h7-10,14H,3-6,11-12H2,1-2H3,(H,24,29)
• InChIKey: UHPHOODGSZSZEA-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 96.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.54
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanamide?

The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanamide (CID 9044148) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanamide.

What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanamide?

The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanamide is CC(C)c1ccc(-c2nnn(CCC(=O)Nc3sc4c(c3C#N)CCCC4)n2)cc1.

What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanamide?

The InChIKey is UHPHOODGSZSZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6OS/c1-14(2)15-7-9-16(10-8-15)21-25-27-28(26-21)12-11-20(29)24-22-18(13-23)17-5-3-4-6-19(17)30-22/h7-10,14H,3-6,11-12H2,1-2H3,(H,24,29).

What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanamide?

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanamide has a molecular weight of 420.54 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanamide is sourced from PubChem (CID 9044148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).