1-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-phthalazin-1-ylsulfanylethanone

C20H17Cl2N3OS — CID 94504808

IUPAC1-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-phthalazin-1-ylsulfanylethanone
SMILESO=C(CSc1nncc2ccccc12)N1CCC[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H17Cl2N3OS/c21-16-8-7-13(10-17(16)22)18-6-3-9-25(18)19(26)12-27-20-15-5-2-1-4-14(15)11-23-24-20/h1-2,4-5,7-8,10-11,18H,3,6,9,12H2/t18-/m0/s1
InChIKeyKSDFZNQRFWIHDC-SFHVURJKSA-N
MW418.35 g/mol
LogP5.39
Rot. Bonds4

About 1-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-phthalazin-1-ylsulfanylethanone

1-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-phthalazin-1-ylsulfanylethanone (PubChem CID 94504808) has the molecular formula C20H17Cl2N3OS and a molecular weight of 418.35 g/mol. Its IUPAC name is 1-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-phthalazin-1-ylsulfanylethanone.

Molecular Properties

Compound Name1-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-phthalazin-1-ylsulfanylethanone
PubChem CID94504808
Molecular FormulaC20H17Cl2N3OS
Molecular Weight418.35 g/mol
Exact Mass417.05
IUPAC Name1-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-phthalazin-1-ylsulfanylethanone
SMILESO=C(CSc1nncc2ccccc12)N1CCC[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H17Cl2N3OS/c21-16-8-7-13(10-17(16)22)18-6-3-9-25(18)19(26)12-27-20-15-5-2-1-4-14(15)11-23-24-20/h1-2,4-5,7-8,10-11,18H,3,6,9,12H2/t18-/m0/s1
InChIKeyKSDFZNQRFWIHDC-SFHVURJKSA-N
XLogP5.39
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.35
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-phthalazin-1-ylsulfanylethanone
CID 94504807
2-amino-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119288449
3-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-oxopropanoic acid
CID 62230261
4-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 60948472
3-amino-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119949824
2-(cyclopropylmethylamino)-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethanone
CID 60963537
2-(cyclopropylmethylamino)-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119721721
(4R)-4-methyl-5-(2-phthalazin-1-ylsulfanylacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 25484630
2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 46445364
N-cyclopentyl-2-phthalazin-1-ylsulfanylacetamide
CID 47148421
1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-(propan-2-ylamino)ethanone
CID 60963178
1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone
CID 30146061

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-phthalazin-1-ylsulfanylethanone?
The IUPAC name of 1-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-phthalazin-1-ylsulfanylethanone (CID 94504808) is 1-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-phthalazin-1-ylsulfanylethanone.
What is the SMILES notation for 1-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-phthalazin-1-ylsulfanylethanone?
The canonical SMILES for 1-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-phthalazin-1-ylsulfanylethanone is O=C(CSc1nncc2ccccc12)N1CCC[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-phthalazin-1-ylsulfanylethanone?
The InChIKey is KSDFZNQRFWIHDC-SFHVURJKSA-N. The full InChI is InChI=1S/C20H17Cl2N3OS/c21-16-8-7-13(10-17(16)22)18-6-3-9-25(18)19(26)12-27-20-15-5-2-1-4-14(15)11-23-24-20/h1-2,4-5,7-8,10-11,18H,3,6,9,12H2/t18-/m0/s1.
What are the key properties of 1-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-phthalazin-1-ylsulfanylethanone?
1-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-phthalazin-1-ylsulfanylethanone has a molecular weight of 418.35 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-phthalazin-1-ylsulfanylethanone is sourced from PubChem (CID 94504808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).