1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinolin-2-ylsulfanylethanone

C22H17N3O2S2 — CID 39907765

IUPAC1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinolin-2-ylsulfanylethanone
SMILESO=C(CSc1ccc2ccccc2n1)N1N=C(c2ccco2)C[C@@H]1c1cccs1
InChIInChI=1S/C22H17N3O2S2/c26-22(14-29-21-10-9-15-5-1-2-6-16(15)23-21)25-18(20-8-4-12-28-20)13-17(24-25)19-7-3-11-27-19/h1-12,18H,13-14H2/t18-/m1/s1
InChIKeyKRZWNFPRAWFMDK-GOSISDBHSA-N
MW419.53 g/mol
LogP5.36
Rot. Bonds5

About 1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinolin-2-ylsulfanylethanone

1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinolin-2-ylsulfanylethanone (PubChem CID 39907765) has the molecular formula C22H17N3O2S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinolin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinolin-2-ylsulfanylethanone
PubChem CID39907765
Molecular FormulaC22H17N3O2S2
Molecular Weight419.53 g/mol
Exact Mass419.08
IUPAC Name1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinolin-2-ylsulfanylethanone
SMILESO=C(CSc1ccc2ccccc2n1)N1N=C(c2ccco2)C[C@@H]1c1cccs1
InChIInChI=1S/C22H17N3O2S2/c26-22(14-29-21-10-9-15-5-1-2-6-16(15)23-21)25-18(20-8-4-12-28-20)13-17(24-25)19-7-3-11-27-19/h1-12,18H,13-14H2/t18-/m1/s1
InChIKeyKRZWNFPRAWFMDK-GOSISDBHSA-N
XLogP5.36
TPSA58.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-chlorophenyl)sulfanyl-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 46805616
2-chloro-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 4961662
2-[2-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
CID 39907865
2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 55355802
2-quinolin-2-ylsulfanyl-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
CID 40791024
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 42897599
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 51318266
1-[(3S)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone
CID 41183357
2-(1-ethylimidazol-2-yl)sulfanyl-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 51320056
2-(1-benzyltetrazol-5-yl)sulfanyl-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 42921041
2-[2-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one
CID 43023660
2-[2-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]naphthalene-1-carbaldehyde
CID 55358073

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinolin-2-ylsulfanylethanone?
The IUPAC name of 1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinolin-2-ylsulfanylethanone (CID 39907765) is 1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinolin-2-ylsulfanylethanone.
What is the SMILES notation for 1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinolin-2-ylsulfanylethanone?
The canonical SMILES for 1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinolin-2-ylsulfanylethanone is O=C(CSc1ccc2ccccc2n1)N1N=C(c2ccco2)C[C@@H]1c1cccs1.
What is the InChIKey of 1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinolin-2-ylsulfanylethanone?
The InChIKey is KRZWNFPRAWFMDK-GOSISDBHSA-N. The full InChI is InChI=1S/C22H17N3O2S2/c26-22(14-29-21-10-9-15-5-1-2-6-16(15)23-21)25-18(20-8-4-12-28-20)13-17(24-25)19-7-3-11-27-19/h1-12,18H,13-14H2/t18-/m1/s1.
What are the key properties of 1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinolin-2-ylsulfanylethanone?
1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinolin-2-ylsulfanylethanone has a molecular weight of 419.53 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinolin-2-ylsulfanylethanone is sourced from PubChem (CID 39907765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).