6-chloro-3-(2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)-4-phenyl-6H-quinolin-2-one

C23H18ClN3O3S2 — CID 156591367

IUPAC6-chloro-3-(2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)-4-phenyl-6H-quinolin-2-one
SMILESCS(=O)(=O)N1N=C(C2=C(c3ccccc3)C3=CC(Cl)C=CC3=NC2=O)CC1c1cccs1
InChIInChI=1S/C23H18ClN3O3S2/c1-32(29,30)27-19(20-8-5-11-31-20)13-18(26-27)22-21(14-6-3-2-4-7-14)16-12-15(24)9-10-17(16)25-23(22)28/h2-12,15,19H,13H2,1H3
InChIKeyNSFHYMWONVARKR-UHFFFAOYSA-N
MW484.00 g/mol
LogP4.35
Rot. Bonds4

About 6-chloro-3-(2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)-4-phenyl-6H-quinolin-2-one

6-chloro-3-(2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)-4-phenyl-6H-quinolin-2-one (PubChem CID 156591367) has the molecular formula C23H18ClN3O3S2 and a molecular weight of 484.00 g/mol. Its IUPAC name is 6-chloro-3-(2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)-4-phenyl-6H-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-3-(2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)-4-phenyl-6H-quinolin-2-one
PubChem CID156591367
Molecular FormulaC23H18ClN3O3S2
Molecular Weight484.00 g/mol
Exact Mass483.05
IUPAC Name6-chloro-3-(2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)-4-phenyl-6H-quinolin-2-one
SMILESCS(=O)(=O)N1N=C(C2=C(c3ccccc3)C3=CC(Cl)C=CC3=NC2=O)CC1c1cccs1
InChIInChI=1S/C23H18ClN3O3S2/c1-32(29,30)27-19(20-8-5-11-31-20)13-18(26-27)22-21(14-6-3-2-4-7-14)16-12-15(24)9-10-17(16)25-23(22)28/h2-12,15,19H,13H2,1H3
InChIKeyNSFHYMWONVARKR-UHFFFAOYSA-N
XLogP4.35
TPSA79.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.00
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(3S)-5-(3-methylphenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole
CID 124740412
5-(2-methylphenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole
CID 119038816
(3S)-5-(4-chlorophenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole
CID 949479
5-(4-chloro-3-fluorophenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole
CID 72716837
(3R)-5-(furan-2-yl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole
CID 846221
(3R)-5-(2,5-dimethylfuran-3-yl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole
CID 52502986
2-methylsulfonyl-3,5-diphenyl-3,4-dihydropyrazole
CID 2953116
N-[4-[2-(benzenesulfonyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]acetamide
CID 42956565
N-[3-[(3S)-2-benzoyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 40942906
3-(2-chloro-4-fluorophenyl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole
CID 102564153
(3R)-3-(2-chloro-4-fluorophenyl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole
CID 99803096
(3R)-3-(3-methylphenyl)-2-methylsulfonyl-5-thiophen-3-yl-3,4-dihydropyrazole
CID 97072215

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)-4-phenyl-6H-quinolin-2-one?
The IUPAC name of 6-chloro-3-(2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)-4-phenyl-6H-quinolin-2-one (CID 156591367) is 6-chloro-3-(2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)-4-phenyl-6H-quinolin-2-one.
What is the SMILES notation for 6-chloro-3-(2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)-4-phenyl-6H-quinolin-2-one?
The canonical SMILES for 6-chloro-3-(2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)-4-phenyl-6H-quinolin-2-one is CS(=O)(=O)N1N=C(C2=C(c3ccccc3)C3=CC(Cl)C=CC3=NC2=O)CC1c1cccs1.
What is the InChIKey of 6-chloro-3-(2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)-4-phenyl-6H-quinolin-2-one?
The InChIKey is NSFHYMWONVARKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O3S2/c1-32(29,30)27-19(20-8-5-11-31-20)13-18(26-27)22-21(14-6-3-2-4-7-14)16-12-15(24)9-10-17(16)25-23(22)28/h2-12,15,19H,13H2,1H3.
What are the key properties of 6-chloro-3-(2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)-4-phenyl-6H-quinolin-2-one?
6-chloro-3-(2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)-4-phenyl-6H-quinolin-2-one has a molecular weight of 484.00 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)-4-phenyl-6H-quinolin-2-one is sourced from PubChem (CID 156591367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).