1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]ethanone

C18H21N3O3S3 — CID 18124433

About 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]ethanone

1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]ethanone (PubChem CID 18124433) has the molecular formula C18H21N3O3S3 and a molecular weight of 423.59 g/mol. Its IUPAC name is 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]ethanone.

Molecular Properties

• Compound Name: 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]ethanone
• PubChem CID: 18124433
• Molecular Formula: C18H21N3O3S3
• Molecular Weight: 423.59 g/mol
• Exact Mass: 423.07
• IUPAC Name: 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]ethanone
• SMILES: CC1(NCC(=O)N2N=C(c3cccs3)CC2c2cccs2)CCS(=O)(=O)C1
• InChI: InChI=1S/C18H21N3O3S3/c1-18(6-9-27(23,24)12-18)19-11-17(22)21-14(16-5-3-8-26-16)10-13(20-21)15-4-2-7-25-15/h2-5,7-8,14,19H,6,9-12H2,1H3
• InChIKey: DTLGXSWFTQDOTG-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 78.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.59
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]ethanone?

The IUPAC name of 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]ethanone (CID 18124433) is 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]ethanone.

What is the SMILES notation for 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]ethanone?

The canonical SMILES for 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]ethanone is CC1(NCC(=O)N2N=C(c3cccs3)CC2c2cccs2)CCS(=O)(=O)C1.

What is the InChIKey of 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]ethanone?

The InChIKey is DTLGXSWFTQDOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S3/c1-18(6-9-27(23,24)12-18)19-11-17(22)21-14(16-5-3-8-26-16)10-13(20-21)15-4-2-7-25-15/h2-5,7-8,14,19H,6,9-12H2,1H3.

What are the key properties of 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]ethanone?

1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]ethanone has a molecular weight of 423.59 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]ethanone is sourced from PubChem (CID 18124433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).