2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

C21H20ClN3O2S2 — CID 16557791

About 2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 16557791) has the molecular formula C21H20ClN3O2S2 and a molecular weight of 446.00 g/mol. Its IUPAC name is 2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
• PubChem CID: 16557791
• Molecular Formula: C21H20ClN3O2S2
• Molecular Weight: 446.00 g/mol
• Exact Mass: 445.07
• IUPAC Name: 2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
• SMILES: C=CCN(CC(=O)N1N=C(c2cccs2)CC1c1ccco1)Cc1ccc(Cl)s1
• InChI: InChI=1S/C21H20ClN3O2S2/c1-2-9-24(13-15-7-8-20(22)29-15)14-21(26)25-17(18-5-3-10-27-18)12-16(23-25)19-6-4-11-28-19/h2-8,10-11,17H,1,9,12-14H2
• InChIKey: GXOINWZPMGRBDZ-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 49.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.00
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?

The IUPAC name of 2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 16557791) is 2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

What is the SMILES notation for 2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?

The canonical SMILES for 2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is C=CCN(CC(=O)N1N=C(c2cccs2)CC1c1ccco1)Cc1ccc(Cl)s1.

What is the InChIKey of 2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?

The InChIKey is GXOINWZPMGRBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2S2/c1-2-9-24(13-15-7-8-20(22)29-15)14-21(26)25-17(18-5-3-10-27-18)12-16(23-25)19-6-4-11-28-19/h2-8,10-11,17H,1,9,12-14H2.

What are the key properties of 2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?

2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 446.00 g/mol, XLogP of 5.42, 8 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)methyl-prop-2-enylamino]-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 16557791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).