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

C20H16N6OS3 — CID 40891614

IUPAC1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
SMILESO=C(CSc1nnnn1-c1ccccc1)N1N=C(c2cccs2)C[C@H]1c1cccs1
InChIInChI=1S/C20H16N6OS3/c27-19(13-30-20-21-23-24-25(20)14-6-2-1-3-7-14)26-16(18-9-5-11-29-18)12-15(22-26)17-8-4-10-28-17/h1-11,16H,12-13H2/t16-/m0/s1
InChIKeyULKUVMYMZDYBMN-INIZCTEOSA-N
MW452.59 g/mol
LogP4.26
Rot. Bonds6

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

1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone (PubChem CID 40891614) has the molecular formula C20H16N6OS3 and a molecular weight of 452.59 g/mol. Its IUPAC name is 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
PubChem CID40891614
Molecular FormulaC20H16N6OS3
Molecular Weight452.59 g/mol
Exact Mass452.05
IUPAC Name1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
SMILESO=C(CSc1nnnn1-c1ccccc1)N1N=C(c2cccs2)C[C@H]1c1cccs1
InChIInChI=1S/C20H16N6OS3/c27-19(13-30-20-21-23-24-25(20)14-6-2-1-3-7-14)26-16(18-9-5-11-29-18)12-15(22-26)17-8-4-10-28-17/h1-11,16H,12-13H2/t16-/m0/s1
InChIKeyULKUVMYMZDYBMN-INIZCTEOSA-N
XLogP4.26
TPSA76.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone
CID 41029912
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)ethanone
CID 43027283
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
1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-phenylsulfanylethanone
CID 7820956
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-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(4-hydroxyphenyl)sulfanylethanone
CID 55837279
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
1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 40891607
1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16511360
2-chloro-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 930024
1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 16525280

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone (CID 40891614) is 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone is O=C(CSc1nnnn1-c1ccccc1)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-(1-phenyltetrazol-5-yl)sulfanylethanone?
The InChIKey is ULKUVMYMZDYBMN-INIZCTEOSA-N. The full InChI is InChI=1S/C20H16N6OS3/c27-19(13-30-20-21-23-24-25(20)14-6-2-1-3-7-14)26-16(18-9-5-11-29-18)12-15(22-26)17-8-4-10-28-17/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-(1-phenyltetrazol-5-yl)sulfanylethanone?
1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone has a molecular weight of 452.59 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 9 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-(1-phenyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 40891614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).