2-chloro-3-(2-ethylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)-6-methylquinoline

C19H18ClN3O2S2 — CID 4253516

IUPAC2-chloro-3-(2-ethylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)-6-methylquinoline
SMILESCCS(=O)(=O)N1N=C(c2cccs2)CC1c1cc2cc(C)ccc2nc1Cl
InChIInChI=1S/C19H18ClN3O2S2/c1-3-27(24,25)23-17(11-16(22-23)18-5-4-8-26-18)14-10-13-9-12(2)6-7-15(13)21-19(14)20/h4-10,17H,3,11H2,1-2H3
InChIKeyNKIFKOWGUMLJRW-UHFFFAOYSA-N
MW419.96 g/mol
LogP4.76
Rot. Bonds4

About 2-chloro-3-(2-ethylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)-6-methylquinoline

2-chloro-3-(2-ethylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)-6-methylquinoline (PubChem CID 4253516) has the molecular formula C19H18ClN3O2S2 and a molecular weight of 419.96 g/mol. Its IUPAC name is 2-chloro-3-(2-ethylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)-6-methylquinoline.

Molecular Properties

Compound Name2-chloro-3-(2-ethylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)-6-methylquinoline
PubChem CID4253516
Molecular FormulaC19H18ClN3O2S2
Molecular Weight419.96 g/mol
Exact Mass419.05
IUPAC Name2-chloro-3-(2-ethylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)-6-methylquinoline
SMILESCCS(=O)(=O)N1N=C(c2cccs2)CC1c1cc2cc(C)ccc2nc1Cl
InChIInChI=1S/C19H18ClN3O2S2/c1-3-27(24,25)23-17(11-16(22-23)18-5-4-8-26-18)14-10-13-9-12(2)6-7-15(13)21-19(14)20/h4-10,17H,3,11H2,1-2H3
InChIKeyNKIFKOWGUMLJRW-UHFFFAOYSA-N
XLogP4.76
TPSA62.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.96
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(2-ethylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)-6-methylquinoline?
The IUPAC name of 2-chloro-3-(2-ethylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)-6-methylquinoline (CID 4253516) is 2-chloro-3-(2-ethylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)-6-methylquinoline.
What is the SMILES notation for 2-chloro-3-(2-ethylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)-6-methylquinoline?
The canonical SMILES for 2-chloro-3-(2-ethylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)-6-methylquinoline is CCS(=O)(=O)N1N=C(c2cccs2)CC1c1cc2cc(C)ccc2nc1Cl.
What is the InChIKey of 2-chloro-3-(2-ethylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)-6-methylquinoline?
The InChIKey is NKIFKOWGUMLJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2S2/c1-3-27(24,25)23-17(11-16(22-23)18-5-4-8-26-18)14-10-13-9-12(2)6-7-15(13)21-19(14)20/h4-10,17H,3,11H2,1-2H3.
What are the key properties of 2-chloro-3-(2-ethylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)-6-methylquinoline?
2-chloro-3-(2-ethylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)-6-methylquinoline has a molecular weight of 419.96 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(2-ethylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)-6-methylquinoline is sourced from PubChem (CID 4253516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).