1-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylethanone

C23H20N4O2S2 — CID 42089026

About 1-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylethanone

1-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylethanone (PubChem CID 42089026) has the molecular formula C23H20N4O2S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 1-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylethanone
• PubChem CID: 42089026
• Molecular Formula: C23H20N4O2S2
• Molecular Weight: 448.57 g/mol
• Exact Mass: 448.10
• IUPAC Name: 1-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylethanone
• SMILES: C=CCn1c(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccco2)nc2ccccc21
• InChI: InChI=1S/C23H20N4O2S2/c1-2-11-26-18-8-4-3-7-16(18)24-23(26)31-15-22(28)27-19(20-9-5-12-29-20)14-17(25-27)21-10-6-13-30-21/h2-10,12-13,19H,1,11,14-15H2/t19-/m0/s1
• InChIKey: QIRLOZDGVOFQTL-IBGZPJMESA-N
• XLogP: 5.35
• TPSA: 63.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.57
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylethanone?

The IUPAC name of 1-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylethanone (CID 42089026) is 1-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylethanone.

What is the SMILES notation for 1-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylethanone?

The canonical SMILES for 1-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylethanone is C=CCn1c(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccco2)nc2ccccc21.

What is the InChIKey of 1-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylethanone?

The InChIKey is QIRLOZDGVOFQTL-IBGZPJMESA-N. The full InChI is InChI=1S/C23H20N4O2S2/c1-2-11-26-18-8-4-3-7-16(18)24-23(26)31-15-22(28)27-19(20-9-5-12-29-20)14-17(25-27)21-10-6-13-30-21/h2-10,12-13,19H,1,11,14-15H2/t19-/m0/s1.

What are the key properties of 1-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylethanone?

1-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylethanone has a molecular weight of 448.57 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylethanone is sourced from PubChem (CID 42089026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).