1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-phenylsulfanylethanone

C19H16N2OS3 — CID 7820956

IUPAC1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-phenylsulfanylethanone
SMILESO=C(CSc1ccccc1)N1N=C(c2cccs2)C[C@H]1c1cccs1
InChIInChI=1S/C19H16N2OS3/c22-19(13-25-14-6-2-1-3-7-14)21-16(18-9-5-11-24-18)12-15(20-21)17-8-4-10-23-17/h1-11,16H,12-13H2/t16-/m0/s1
InChIKeyPPDLTPLUWSZWIM-INIZCTEOSA-N
MW384.55 g/mol
LogP5.28
Rot. Bonds5

About 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-phenylsulfanylethanone

1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-phenylsulfanylethanone (PubChem CID 7820956) has the molecular formula C19H16N2OS3 and a molecular weight of 384.55 g/mol. Its IUPAC name is 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-phenylsulfanylethanone.

Molecular Properties

Compound Name1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-phenylsulfanylethanone
PubChem CID7820956
Molecular FormulaC19H16N2OS3
Molecular Weight384.55 g/mol
Exact Mass384.04
IUPAC Name1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-phenylsulfanylethanone
SMILESO=C(CSc1ccccc1)N1N=C(c2cccs2)C[C@H]1c1cccs1
InChIInChI=1S/C19H16N2OS3/c22-19(13-25-14-6-2-1-3-7-14)21-16(18-9-5-11-24-18)12-15(20-21)17-8-4-10-23-17/h1-11,16H,12-13H2/t16-/m0/s1
InChIKeyPPDLTPLUWSZWIM-INIZCTEOSA-N
XLogP5.28
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.55
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-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-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 40891614
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 41022581
1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 8901805
1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(2-methylpropylsulfanyl)ethanone
CID 55315361
2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 41138354
4-amino-2-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135925526
1-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylphenyl)sulfanylethanone
CID 7157555
1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-hydroxyphenyl)sulfanylethanone
CID 167748812
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 41183161

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-phenylsulfanylethanone?
The IUPAC name of 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-phenylsulfanylethanone (CID 7820956) is 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-phenylsulfanylethanone.
What is the SMILES notation for 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-phenylsulfanylethanone?
The canonical SMILES for 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-phenylsulfanylethanone is O=C(CSc1ccccc1)N1N=C(c2cccs2)C[C@H]1c1cccs1.
What is the InChIKey of 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-phenylsulfanylethanone?
The InChIKey is PPDLTPLUWSZWIM-INIZCTEOSA-N. The full InChI is InChI=1S/C19H16N2OS3/c22-19(13-25-14-6-2-1-3-7-14)21-16(18-9-5-11-24-18)12-15(20-21)17-8-4-10-23-17/h1-11,16H,12-13H2/t16-/m0/s1.
What are the key properties of 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-phenylsulfanylethanone?
1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-phenylsulfanylethanone has a molecular weight of 384.55 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-phenylsulfanylethanone is sourced from PubChem (CID 7820956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).