3-iodo-1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-2H-quinoline

C20H16INO2S2 — CID 86053256

IUPAC3-iodo-1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-2H-quinoline
SMILESCc1ccc(S(=O)(=O)N2CC(I)=C(c3ccsc3)c3ccccc32)cc1
InChIInChI=1S/C20H16INO2S2/c1-14-6-8-16(9-7-14)26(23,24)22-12-18(21)20(15-10-11-25-13-15)17-4-2-3-5-19(17)22/h2-11,13H,12H2,1H3
InChIKeyJTJCIOYYEPRULX-UHFFFAOYSA-N
MW493.39 g/mol
LogP5.46
Rot. Bonds3

About 3-iodo-1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-2H-quinoline

3-iodo-1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-2H-quinoline (PubChem CID 86053256) has the molecular formula C20H16INO2S2 and a molecular weight of 493.39 g/mol. Its IUPAC name is 3-iodo-1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-2H-quinoline.

Molecular Properties

Compound Name3-iodo-1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-2H-quinoline
PubChem CID86053256
Molecular FormulaC20H16INO2S2
Molecular Weight493.39 g/mol
Exact Mass492.97
IUPAC Name3-iodo-1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-2H-quinoline
SMILESCc1ccc(S(=O)(=O)N2CC(I)=C(c3ccsc3)c3ccccc32)cc1
InChIInChI=1S/C20H16INO2S2/c1-14-6-8-16(9-7-14)26(23,24)22-12-18(21)20(15-10-11-25-13-15)17-4-2-3-5-19(17)22/h2-11,13H,12H2,1H3
InChIKeyJTJCIOYYEPRULX-UHFFFAOYSA-N
XLogP5.46
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.39
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(difluoromethylidene)-1-(4-methylphenyl)sulfonyl-2H-indole
CID 101186330
(4Z)-4-(hydroxymethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one
CID 44723400
1-(4-methylphenyl)sulfonyl-3-phenyl-2H-quinoline
CID 175302706
1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-6,1-benzoxazonin-7-one
CID 102529621
2-chloro-5-(4-methylphenyl)sulfonyl-6H-phenanthridine
CID 56927367
1-(4-chlorophenyl)sulfonyl-2H-indol-3-one
CID 172633432
1-(4-bromophenyl)sulfonyl-2H-indol-3-one
CID 102600373
2-(4-methylphenyl)sulfonyl-3,4-dihydroisoquinolin-1-one
CID 11472135
1-(2-methylphenyl)sulfonyl-5-(4-methylphenyl)sulfonyl-3-phenyl-4H-thieno[3,4-c]quinoline 2,2-dioxide
CID 175845915
1-(4-methylphenyl)sulfonyl-3-[(4-nitrophenyl)methylidene]-2H-quinolin-4-one
CID 1207324
5-(4-methylphenyl)sulfonyl-3-methylsulfanyl-1,4-dihydropyrazolo[4,5-c]quinoline
CID 12597587
(4E)-4-(dimethylaminomethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one
CID 130249167

Frequently Asked Questions

What is the IUPAC name of 3-iodo-1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-2H-quinoline?
The IUPAC name of 3-iodo-1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-2H-quinoline (CID 86053256) is 3-iodo-1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-2H-quinoline.
What is the SMILES notation for 3-iodo-1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-2H-quinoline?
The canonical SMILES for 3-iodo-1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-2H-quinoline is Cc1ccc(S(=O)(=O)N2CC(I)=C(c3ccsc3)c3ccccc32)cc1.
What is the InChIKey of 3-iodo-1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-2H-quinoline?
The InChIKey is JTJCIOYYEPRULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16INO2S2/c1-14-6-8-16(9-7-14)26(23,24)22-12-18(21)20(15-10-11-25-13-15)17-4-2-3-5-19(17)22/h2-11,13H,12H2,1H3.
What are the key properties of 3-iodo-1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-2H-quinoline?
3-iodo-1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-2H-quinoline has a molecular weight of 493.39 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-2H-quinoline is sourced from PubChem (CID 86053256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).