1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(2-methylpropylsulfanyl)ethanone

C17H20N2OS3 — CID 55315361

IUPAC1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(2-methylpropylsulfanyl)ethanone
SMILESCC(C)CSCC(=O)N1N=C(c2cccs2)CC1c1cccs1
InChIInChI=1S/C17H20N2OS3/c1-12(2)10-21-11-17(20)19-14(16-6-4-8-23-16)9-13(18-19)15-5-3-7-22-15/h3-8,12,14H,9-11H2,1-2H3
InChIKeyVCSDNTBUKLSNJA-UHFFFAOYSA-N
MW364.56 g/mol
LogP4.88
Rot. Bonds6

About 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(2-methylpropylsulfanyl)ethanone

1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(2-methylpropylsulfanyl)ethanone (PubChem CID 55315361) has the molecular formula C17H20N2OS3 and a molecular weight of 364.56 g/mol. Its IUPAC name is 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(2-methylpropylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(2-methylpropylsulfanyl)ethanone
PubChem CID55315361
Molecular FormulaC17H20N2OS3
Molecular Weight364.56 g/mol
Exact Mass364.07
IUPAC Name1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(2-methylpropylsulfanyl)ethanone
SMILESCC(C)CSCC(=O)N1N=C(c2cccs2)CC1c1cccs1
InChIInChI=1S/C17H20N2OS3/c1-12(2)10-21-11-17(20)19-14(16-6-4-8-23-16)9-13(18-19)15-5-3-7-22-15/h3-8,12,14H,9-11H2,1-2H3
InChIKeyVCSDNTBUKLSNJA-UHFFFAOYSA-N
XLogP4.88
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.56
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(2-methylpropylsulfanyl)ethanone
CID 55315409
2-chloro-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 930024
1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-phenylsulfanylethanone
CID 7820956
1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(4-hydroxyphenyl)sulfanylethanone
CID 55837279
N-[4-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylphenyl]acetamide
CID 41099323
2-[1-cyclopropylethyl(methyl)amino]-1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)ethanone
CID 134022556
1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 8901805
2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 41138354
2-(3,5-dimethylanilino)-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 94866420
1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylpyridin-1-ium-1-yl)ethanone
CID 8827500
1-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione
CID 40881867
1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(4-hydroxypiperidin-1-yl)ethanone
CID 51171887

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(2-methylpropylsulfanyl)ethanone?
The IUPAC name of 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(2-methylpropylsulfanyl)ethanone (CID 55315361) is 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(2-methylpropylsulfanyl)ethanone.
What is the SMILES notation for 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(2-methylpropylsulfanyl)ethanone?
The canonical SMILES for 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(2-methylpropylsulfanyl)ethanone is CC(C)CSCC(=O)N1N=C(c2cccs2)CC1c1cccs1.
What is the InChIKey of 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(2-methylpropylsulfanyl)ethanone?
The InChIKey is VCSDNTBUKLSNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS3/c1-12(2)10-21-11-17(20)19-14(16-6-4-8-23-16)9-13(18-19)15-5-3-7-22-15/h3-8,12,14H,9-11H2,1-2H3.
What are the key properties of 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(2-methylpropylsulfanyl)ethanone?
1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(2-methylpropylsulfanyl)ethanone has a molecular weight of 364.56 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(2-methylpropylsulfanyl)ethanone is sourced from PubChem (CID 55315361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).