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

C23H17FN4OS2 — CID 41060629

IUPAC1-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinazolin-4-ylsulfanylethanone
SMILESO=C(CSc1ncnc2ccccc12)N1N=C(c2cccs2)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C23H17FN4OS2/c24-16-9-7-15(8-10-16)20-12-19(21-6-3-11-30-21)27-28(20)22(29)13-31-23-17-4-1-2-5-18(17)25-14-26-23/h1-11,14,20H,12-13H2/t20-/m1/s1
InChIKeyKHEPNVLXBKYUCU-HXUWFJFHSA-N
MW448.55 g/mol
LogP5.30
Rot. Bonds5

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

1-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinazolin-4-ylsulfanylethanone (PubChem CID 41060629) has the molecular formula C23H17FN4OS2 and a molecular weight of 448.55 g/mol. Its IUPAC name is 1-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinazolin-4-ylsulfanylethanone.

Molecular Properties

Compound Name1-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinazolin-4-ylsulfanylethanone
PubChem CID41060629
Molecular FormulaC23H17FN4OS2
Molecular Weight448.55 g/mol
Exact Mass448.08
IUPAC Name1-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinazolin-4-ylsulfanylethanone
SMILESO=C(CSc1ncnc2ccccc12)N1N=C(c2cccs2)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C23H17FN4OS2/c24-16-9-7-15(8-10-16)20-12-19(21-6-3-11-30-21)27-28(20)22(29)13-31-23-17-4-1-2-5-18(17)25-14-26-23/h1-11,14,20H,12-13H2/t20-/m1/s1
InChIKeyKHEPNVLXBKYUCU-HXUWFJFHSA-N
XLogP5.30
TPSA58.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.55
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinazolin-4-ylsulfanylethanone
CID 41060633
1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinazolin-4-ylsulfanylethanone
CID 4011989
1-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylphenyl)sulfanylethanone
CID 7157555
1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methylindol-3-yl)sulfanylethanone
CID 4582695
1-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 972271
2-(1-benzylindol-3-yl)sulfanyl-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 3529357
4-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 839196
4-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 839198
2-cyclohexylsulfanyl-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 23851097
1-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-quinazolin-4-ylsulfanylethanone
CID 4234105
1-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 1419671
2-[(2-methyl-1H-indol-3-yl)sulfanyl]-1-[(3R)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 40875417

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinazolin-4-ylsulfanylethanone?
The IUPAC name of 1-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinazolin-4-ylsulfanylethanone (CID 41060629) is 1-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinazolin-4-ylsulfanylethanone.
What is the SMILES notation for 1-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinazolin-4-ylsulfanylethanone?
The canonical SMILES for 1-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinazolin-4-ylsulfanylethanone is O=C(CSc1ncnc2ccccc12)N1N=C(c2cccs2)C[C@@H]1c1ccc(F)cc1.
What is the InChIKey of 1-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinazolin-4-ylsulfanylethanone?
The InChIKey is KHEPNVLXBKYUCU-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H17FN4OS2/c24-16-9-7-15(8-10-16)20-12-19(21-6-3-11-30-21)27-28(20)22(29)13-31-23-17-4-1-2-5-18(17)25-14-26-23/h1-11,14,20H,12-13H2/t20-/m1/s1.
What are the key properties of 1-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinazolin-4-ylsulfanylethanone?
1-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinazolin-4-ylsulfanylethanone has a molecular weight of 448.55 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinazolin-4-ylsulfanylethanone is sourced from PubChem (CID 41060629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).