[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate

C18H20ClN3O6S — CID 71953367

About [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate

[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate (PubChem CID 71953367) has the molecular formula C18H20ClN3O6S and a molecular weight of 441.89 g/mol. Its IUPAC name is [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

• Compound Name: [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate
• PubChem CID: 71953367
• Molecular Formula: C18H20ClN3O6S
• Molecular Weight: 441.89 g/mol
• Exact Mass: 441.08
• IUPAC Name: [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate
• SMILES: Cc1nn(C2CCS(=O)(=O)C2)c(Cl)c1C=CC(=O)OCC(=O)NCc1ccco1
• InChI: InChI=1S/C18H20ClN3O6S/c1-12-15(18(19)22(21-12)13-6-8-29(25,26)11-13)4-5-17(24)28-10-16(23)20-9-14-3-2-7-27-14/h2-5,7,13H,6,8-11H2,1H3,(H,20,23)
• InChIKey: WIGJTIFWTQSFPX-UHFFFAOYSA-N
• XLogP: 1.67
• TPSA: 120.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.89
LogP ≤ 5	1.67
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-(furan-2-ylmethylamino)-2-oxoethyl] 3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate?

The IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate (CID 71953367) is [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate.

What is the SMILES notation for [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate?

The canonical SMILES for [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate is Cc1nn(C2CCS(=O)(=O)C2)c(Cl)c1C=CC(=O)OCC(=O)NCc1ccco1.

What is the InChIKey of [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate?

The InChIKey is WIGJTIFWTQSFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O6S/c1-12-15(18(19)22(21-12)13-6-8-29(25,26)11-13)4-5-17(24)28-10-16(23)20-9-14-3-2-7-27-14/h2-5,7,13H,6,8-11H2,1H3,(H,20,23).

What are the key properties of [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate?

[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate has a molecular weight of 441.89 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 71953367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).