2-cyano-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide

C24H21N5O4S2 — CID 171332021

About 2-cyano-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide

2-cyano-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (PubChem CID 171332021) has the molecular formula C24H21N5O4S2 and a molecular weight of 507.60 g/mol. Its IUPAC name is 2-cyano-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
• PubChem CID: 171332021
• Molecular Formula: C24H21N5O4S2
• Molecular Weight: 507.60 g/mol
• Exact Mass: 507.10
• IUPAC Name: 2-cyano-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
• SMILES: Cc1ccc(OCCn2cc(C=C(C#N)C(=O)Nc3nc(S(C)(=O)=O)ns3)c3ccccc32)cc1
• InChI: InChI=1S/C24H21N5O4S2/c1-16-7-9-19(10-8-16)33-12-11-29-15-18(20-5-3-4-6-21(20)29)13-17(14-25)22(30)26-23-27-24(28-34-23)35(2,31)32/h3-10,13,15H,11-12H2,1-2H3,(H,26,27,28,30)
• InChIKey: WXRRBWODOGUDCO-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 126.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.60
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?

The IUPAC name of 2-cyano-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (CID 171332021) is 2-cyano-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.

What is the SMILES notation for 2-cyano-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?

The canonical SMILES for 2-cyano-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is Cc1ccc(OCCn2cc(C=C(C#N)C(=O)Nc3nc(S(C)(=O)=O)ns3)c3ccccc32)cc1.

What is the InChIKey of 2-cyano-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?

The InChIKey is WXRRBWODOGUDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O4S2/c1-16-7-9-19(10-8-16)33-12-11-29-15-18(20-5-3-4-6-21(20)29)13-17(14-25)22(30)26-23-27-24(28-34-23)35(2,31)32/h3-10,13,15H,11-12H2,1-2H3,(H,26,27,28,30).

What are the key properties of 2-cyano-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?

2-cyano-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide has a molecular weight of 507.60 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is sourced from PubChem (CID 171332021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).