2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[5-(2-methylpropylsulfonyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

C23H25N5O4S2 — CID 171333033

About 2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[5-(2-methylpropylsulfonyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[5-(2-methylpropylsulfonyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (PubChem CID 171333033) has the molecular formula C23H25N5O4S2 and a molecular weight of 499.62 g/mol. Its IUPAC name is 2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[5-(2-methylpropylsulfonyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[5-(2-methylpropylsulfonyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
• PubChem CID: 171333033
• Molecular Formula: C23H25N5O4S2
• Molecular Weight: 499.62 g/mol
• Exact Mass: 499.13
• IUPAC Name: 2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[5-(2-methylpropylsulfonyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
• SMILES: COc1ccccc1-n1c(C)cc(C=C(C#N)C(=O)Nc2nnc(S(=O)(=O)CC(C)C)s2)c1C
• InChI: InChI=1S/C23H25N5O4S2/c1-14(2)13-34(30,31)23-27-26-22(33-23)25-21(29)18(12-24)11-17-10-15(3)28(16(17)4)19-8-6-7-9-20(19)32-5/h6-11,14H,13H2,1-5H3,(H,25,26,29)
• InChIKey: SATOJBQKFNJPAI-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 126.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.62
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[5-(2-methylpropylsulfonyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?

The IUPAC name of 2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[5-(2-methylpropylsulfonyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (CID 171333033) is 2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[5-(2-methylpropylsulfonyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.

What is the SMILES notation for 2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[5-(2-methylpropylsulfonyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?

The canonical SMILES for 2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[5-(2-methylpropylsulfonyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is COc1ccccc1-n1c(C)cc(C=C(C#N)C(=O)Nc2nnc(S(=O)(=O)CC(C)C)s2)c1C.

What is the InChIKey of 2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[5-(2-methylpropylsulfonyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?

The InChIKey is SATOJBQKFNJPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4S2/c1-14(2)13-34(30,31)23-27-26-22(33-23)25-21(29)18(12-24)11-17-10-15(3)28(16(17)4)19-8-6-7-9-20(19)32-5/h6-11,14H,13H2,1-5H3,(H,25,26,29).

What are the key properties of 2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[5-(2-methylpropylsulfonyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?

2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[5-(2-methylpropylsulfonyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide has a molecular weight of 499.62 g/mol, XLogP of 3.93, 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-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[5-(2-methylpropylsulfonyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 171333033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).