[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate

C22H15Cl3N2O3S — CID 4833048

About [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate (PubChem CID 4833048) has the molecular formula C22H15Cl3N2O3S and a molecular weight of 493.80 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate.

Molecular Properties

• Compound Name: [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
• PubChem CID: 4833048
• Molecular Formula: C22H15Cl3N2O3S
• Molecular Weight: 493.80 g/mol
• Exact Mass: 491.99
• IUPAC Name: [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
• SMILES: Cc1cc(C=C(C#N)C(=O)OCC(=O)c2ccc(Cl)s2)c(C)n1-c1cccc(Cl)c1Cl
• InChI: InChI=1S/C22H15Cl3N2O3S/c1-12-8-14(13(2)27(12)17-5-3-4-16(23)21(17)25)9-15(10-26)22(29)30-11-18(28)19-6-7-20(24)31-19/h3-9H,11H2,1-2H3
• InChIKey: KRFXXQDCDXIKGS-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 72.09 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.80
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?

The IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate (CID 4833048) is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate.

What is the SMILES notation for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?

The canonical SMILES for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate is Cc1cc(C=C(C#N)C(=O)OCC(=O)c2ccc(Cl)s2)c(C)n1-c1cccc(Cl)c1Cl.

What is the InChIKey of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?

The InChIKey is KRFXXQDCDXIKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl3N2O3S/c1-12-8-14(13(2)27(12)17-5-3-4-16(23)21(17)25)9-15(10-26)22(29)30-11-18(28)19-6-7-20(24)31-19/h3-9H,11H2,1-2H3.

What are the key properties of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate has a molecular weight of 493.80 g/mol, XLogP of 6.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 4833048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).