[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate

C22H19ClN4O4S — CID 4780675

About [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate (PubChem CID 4780675) has the molecular formula C22H19ClN4O4S and a molecular weight of 470.94 g/mol. Its IUPAC name is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

• Compound Name: [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
• PubChem CID: 4780675
• Molecular Formula: C22H19ClN4O4S
• Molecular Weight: 470.94 g/mol
• Exact Mass: 470.08
• IUPAC Name: [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
• SMILES: COc1cccc(Cn2nc(C)c(C=CC(=O)OCC(=O)Nc3sccc3C#N)c2Cl)c1
• InChI: InChI=1S/C22H19ClN4O4S/c1-14-18(21(23)27(26-14)12-15-4-3-5-17(10-15)30-2)6-7-20(29)31-13-19(28)25-22-16(11-24)8-9-32-22/h3-10H,12-13H2,1-2H3,(H,25,28)
• InChIKey: UQFFATAIPDVLID-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 106.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.94
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?

The IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate (CID 4780675) is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate.

What is the SMILES notation for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?

The canonical SMILES for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate is COc1cccc(Cn2nc(C)c(C=CC(=O)OCC(=O)Nc3sccc3C#N)c2Cl)c1.

What is the InChIKey of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?

The InChIKey is UQFFATAIPDVLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O4S/c1-14-18(21(23)27(26-14)12-15-4-3-5-17(10-15)30-2)6-7-20(29)31-13-19(28)25-22-16(11-24)8-9-32-22/h3-10H,12-13H2,1-2H3,(H,25,28).

What are the key properties of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate has a molecular weight of 470.94 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 4780675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).