N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide

C20H24N4OS — CID 5059414

About N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide

N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide (PubChem CID 5059414) has the molecular formula C20H24N4OS and a molecular weight of 368.51 g/mol. Its IUPAC name is N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

• Compound Name: N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
• PubChem CID: 5059414
• Molecular Formula: C20H24N4OS
• Molecular Weight: 368.51 g/mol
• Exact Mass: 368.17
• IUPAC Name: N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
• SMILES: Cn1cc(C=CC(=O)Nc2sc3c(c2C#N)CCC(C(C)(C)C)C3)cn1
• InChI: InChI=1S/C20H24N4OS/c1-20(2,3)14-6-7-15-16(10-21)19(26-17(15)9-14)23-18(25)8-5-13-11-22-24(4)12-13/h5,8,11-12,14H,6-7,9H2,1-4H3,(H,23,25)
• InChIKey: UKRBLJSMRSLHJF-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 70.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.51
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide?

The IUPAC name of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide (CID 5059414) is N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide.

What is the SMILES notation for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide?

The canonical SMILES for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide is Cn1cc(C=CC(=O)Nc2sc3c(c2C#N)CCC(C(C)(C)C)C3)cn1.

What is the InChIKey of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide?

The InChIKey is UKRBLJSMRSLHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4OS/c1-20(2,3)14-6-7-15-16(10-21)19(26-17(15)9-14)23-18(25)8-5-13-11-22-24(4)12-13/h5,8,11-12,14H,6-7,9H2,1-4H3,(H,23,25).

What are the key properties of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide?

N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide has a molecular weight of 368.51 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 5059414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).