2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone

C24H20FN3OS2 — CID 31959986

IUPAC2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
SMILESO=C(CSc1nnc(-c2ccc(F)cc2)c2ccccc12)N1CCC[C@@H]1c1cccs1
InChIInChI=1S/C24H20FN3OS2/c25-17-11-9-16(10-12-17)23-18-5-1-2-6-19(18)24(27-26-23)31-15-22(29)28-13-3-7-20(28)21-8-4-14-30-21/h1-2,4-6,8-12,14,20H,3,7,13,15H2/t20-/m1/s1
InChIKeyMBXNBEGUJZSBPP-HXUWFJFHSA-N
MW449.58 g/mol
LogP5.95
Rot. Bonds5

About 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone

2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone (PubChem CID 31959986) has the molecular formula C24H20FN3OS2 and a molecular weight of 449.58 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
PubChem CID31959986
Molecular FormulaC24H20FN3OS2
Molecular Weight449.58 g/mol
Exact Mass449.10
IUPAC Name2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
SMILESO=C(CSc1nnc(-c2ccc(F)cc2)c2ccccc12)N1CCC[C@@H]1c1cccs1
InChIInChI=1S/C24H20FN3OS2/c25-17-11-9-16(10-12-17)23-18-5-1-2-6-19(18)24(27-26-23)31-15-22(29)28-13-3-7-20(28)21-8-4-14-30-21/h1-2,4-6,8-12,14,20H,3,7,13,15H2/t20-/m1/s1
InChIKeyMBXNBEGUJZSBPP-HXUWFJFHSA-N
XLogP5.95
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.58
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-phenylphthalazin-1-yl)sulfanyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 43027830
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 7296297
1-[(2S)-2-ethylpiperidin-1-yl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylethanone
CID 7296351
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-phenylphthalazin-1-yl)sulfanylethanone
CID 17411281
2-pyridin-2-ylsulfanyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 47110609
2-quinolin-2-ylsulfanyl-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
CID 40791024
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenylphthalazin-1-yl)sulfanylethanone
CID 40792057
2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 46639860
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 17460219
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 46813557
1-[(2R)-2-ethylpiperidin-1-yl]-2-(4-phenylphthalazin-1-yl)sulfanylethanone
CID 7915631
2-amino-6-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]sulfanylpyridine-3,5-dicarbonitrile
CID 75401882

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone (CID 31959986) is 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone is O=C(CSc1nnc(-c2ccc(F)cc2)c2ccccc12)N1CCC[C@@H]1c1cccs1.
What is the InChIKey of 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone?
The InChIKey is MBXNBEGUJZSBPP-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H20FN3OS2/c25-17-11-9-16(10-12-17)23-18-5-1-2-6-19(18)24(27-26-23)31-15-22(29)28-13-3-7-20(28)21-8-4-14-30-21/h1-2,4-6,8-12,14,20H,3,7,13,15H2/t20-/m1/s1.
What are the key properties of 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone?
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone has a molecular weight of 449.58 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 31959986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).