2-chloro-6-methyl-3-(2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)quinoline

C18H16ClN3O2S2 — CID 3835107

IUPAC2-chloro-6-methyl-3-(2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)quinoline
SMILESCc1ccc2nc(Cl)c(C3CC(c4cccs4)=NN3S(C)(=O)=O)cc2c1
InChIInChI=1S/C18H16ClN3O2S2/c1-11-5-6-14-12(8-11)9-13(18(19)20-14)16-10-15(17-4-3-7-25-17)21-22(16)26(2,23)24/h3-9,16H,10H2,1-2H3
InChIKeyZGHGMHHPKWMZLU-UHFFFAOYSA-N
MW405.93 g/mol
LogP4.37
Rot. Bonds3

About 2-chloro-6-methyl-3-(2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)quinoline

2-chloro-6-methyl-3-(2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)quinoline (PubChem CID 3835107) has the molecular formula C18H16ClN3O2S2 and a molecular weight of 405.93 g/mol. Its IUPAC name is 2-chloro-6-methyl-3-(2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)quinoline.

Molecular Properties

Compound Name2-chloro-6-methyl-3-(2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)quinoline
PubChem CID3835107
Molecular FormulaC18H16ClN3O2S2
Molecular Weight405.93 g/mol
Exact Mass405.04
IUPAC Name2-chloro-6-methyl-3-(2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)quinoline
SMILESCc1ccc2nc(Cl)c(C3CC(c4cccs4)=NN3S(C)(=O)=O)cc2c1
InChIInChI=1S/C18H16ClN3O2S2/c1-11-5-6-14-12(8-11)9-13(18(19)20-14)16-10-15(17-4-3-7-25-17)21-22(16)26(2,23)24/h3-9,16H,10H2,1-2H3
InChIKeyZGHGMHHPKWMZLU-UHFFFAOYSA-N
XLogP4.37
TPSA62.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 54.37
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-6-methyl-3-(2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)quinoline?
The IUPAC name of 2-chloro-6-methyl-3-(2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)quinoline (CID 3835107) is 2-chloro-6-methyl-3-(2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)quinoline.
What is the SMILES notation for 2-chloro-6-methyl-3-(2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)quinoline?
The canonical SMILES for 2-chloro-6-methyl-3-(2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)quinoline is Cc1ccc2nc(Cl)c(C3CC(c4cccs4)=NN3S(C)(=O)=O)cc2c1.
What is the InChIKey of 2-chloro-6-methyl-3-(2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)quinoline?
The InChIKey is ZGHGMHHPKWMZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2S2/c1-11-5-6-14-12(8-11)9-13(18(19)20-14)16-10-15(17-4-3-7-25-17)21-22(16)26(2,23)24/h3-9,16H,10H2,1-2H3.
What are the key properties of 2-chloro-6-methyl-3-(2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)quinoline?
2-chloro-6-methyl-3-(2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)quinoline has a molecular weight of 405.93 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methyl-3-(2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)quinoline is sourced from PubChem (CID 3835107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).