2-[2-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one

C22H18N4O3S2 — CID 39907865

IUPAC2-[2-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
SMILESCn1c(SCC(=O)N2N=C(c3ccco3)C[C@@H]2c2cccs2)nc2ccccc2c1=O
InChIInChI=1S/C22H18N4O3S2/c1-25-21(28)14-6-2-3-7-15(14)23-22(25)31-13-20(27)26-17(19-9-5-11-30-19)12-16(24-26)18-8-4-10-29-18/h2-11,17H,12-13H2,1H3/t17-/m1/s1
InChIKeyNXAIVVWUCGVGBI-QGZVFWFLSA-N
MW450.55 g/mol
LogP4.06
Rot. Bonds5

About 2-[2-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one

2-[2-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one (PubChem CID 39907865) has the molecular formula C22H18N4O3S2 and a molecular weight of 450.55 g/mol. Its IUPAC name is 2-[2-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one.

Molecular Properties

Compound Name2-[2-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
PubChem CID39907865
Molecular FormulaC22H18N4O3S2
Molecular Weight450.55 g/mol
Exact Mass450.08
IUPAC Name2-[2-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
SMILESCn1c(SCC(=O)N2N=C(c3ccco3)C[C@@H]2c2cccs2)nc2ccccc2c1=O
InChIInChI=1S/C22H18N4O3S2/c1-25-21(28)14-6-2-3-7-15(14)23-22(25)31-13-20(27)26-17(19-9-5-11-30-19)12-16(24-26)18-8-4-10-29-18/h2-11,17H,12-13H2,1H3/t17-/m1/s1
InChIKeyNXAIVVWUCGVGBI-QGZVFWFLSA-N
XLogP4.06
TPSA80.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[2-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one with MolForge

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Related Compounds

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
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
10-[2-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 55356175
1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinolin-2-ylsulfanylethanone
CID 39907765
2-(1-ethylimidazol-2-yl)sulfanyl-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 51320056
2-(4-chlorophenyl)sulfanyl-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 46805616
2-(1-benzyltetrazol-5-yl)sulfanyl-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 42921041
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
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-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 16537768
2-chloro-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 4961662
2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 31876766

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one?
The IUPAC name of 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) is 2-[2-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one.
What is the SMILES notation for 2-[2-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one?
The canonical SMILES for 2-[2-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one is Cn1c(SCC(=O)N2N=C(c3ccco3)C[C@@H]2c2cccs2)nc2ccccc2c1=O.
What is the InChIKey of 2-[2-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one?
The InChIKey is NXAIVVWUCGVGBI-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H18N4O3S2/c1-25-21(28)14-6-2-3-7-15(14)23-22(25)31-13-20(27)26-17(19-9-5-11-30-19)12-16(24-26)18-8-4-10-29-18/h2-11,17H,12-13H2,1H3/t17-/m1/s1.
What are the key properties of 2-[2-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one?
2-[2-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one has a molecular weight of 450.55 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one is sourced from PubChem (CID 39907865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).