N-[4-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylphenyl]acetamide

C21H19N3O2S3 — CID 41099323

About N-[4-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylphenyl]acetamide

N-[4-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylphenyl]acetamide (PubChem CID 41099323) has the molecular formula C21H19N3O2S3 and a molecular weight of 441.60 g/mol. Its IUPAC name is N-[4-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylphenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylphenyl]acetamide
• PubChem CID: 41099323
• Molecular Formula: C21H19N3O2S3
• Molecular Weight: 441.60 g/mol
• Exact Mass: 441.06
• IUPAC Name: N-[4-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylphenyl]acetamide
• SMILES: CC(=O)Nc1ccc(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)cc1
• InChI: InChI=1S/C21H19N3O2S3/c1-14(25)22-15-6-8-16(9-7-15)29-13-21(26)24-18(20-5-3-11-28-20)12-17(23-24)19-4-2-10-27-19/h2-11,18H,12-13H2,1H3,(H,22,25)/t18-/m1/s1
• InChIKey: PHCPILRFARXPOH-GOSISDBHSA-N
• XLogP: 5.24
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.60
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylphenyl]acetamide?

The IUPAC name of N-[4-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylphenyl]acetamide (CID 41099323) is N-[4-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylphenyl]acetamide.

What is the SMILES notation for N-[4-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylphenyl]acetamide?

The canonical SMILES for N-[4-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylphenyl]acetamide is CC(=O)Nc1ccc(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)cc1.

What is the InChIKey of N-[4-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylphenyl]acetamide?

The InChIKey is PHCPILRFARXPOH-GOSISDBHSA-N. The full InChI is InChI=1S/C21H19N3O2S3/c1-14(25)22-15-6-8-16(9-7-15)29-13-21(26)24-18(20-5-3-11-28-20)12-17(23-24)19-4-2-10-27-19/h2-11,18H,12-13H2,1H3,(H,22,25)/t18-/m1/s1.

What are the key properties of N-[4-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylphenyl]acetamide?

N-[4-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylphenyl]acetamide has a molecular weight of 441.60 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylphenyl]acetamide is sourced from PubChem (CID 41099323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).