1-(2-methylphenyl)sulfonyl-5-(4-methylphenyl)sulfonyl-3-phenyl-4H-thieno[3,4-c]quinoline 2,2-dioxide

C31H25NO6S3 — CID 175845915

IUPAC1-(2-methylphenyl)sulfonyl-5-(4-methylphenyl)sulfonyl-3-phenyl-4H-thieno[3,4-c]quinoline 2,2-dioxide
SMILESCc1ccc(S(=O)(=O)N2CC3=C(c4ccccc4)S(=O)(=O)C(S(=O)(=O)c4ccccc4C)=C3c3ccccc32)cc1
InChIInChI=1S/C31H25NO6S3/c1-21-16-18-24(19-17-21)41(37,38)32-20-26-29(25-13-7-8-14-27(25)32)31(39(33,34)28-15-9-6-10-22(28)2)40(35,36)30(26)23-11-4-3-5-12-23/h3-19H,20H2,1-2H3
InChIKeyGNSXYYBKXQFHGG-UHFFFAOYSA-N
MW603.74 g/mol
LogP5.49
Rot. Bonds5

About 1-(2-methylphenyl)sulfonyl-5-(4-methylphenyl)sulfonyl-3-phenyl-4H-thieno[3,4-c]quinoline 2,2-dioxide

1-(2-methylphenyl)sulfonyl-5-(4-methylphenyl)sulfonyl-3-phenyl-4H-thieno[3,4-c]quinoline 2,2-dioxide (PubChem CID 175845915) has the molecular formula C31H25NO6S3 and a molecular weight of 603.74 g/mol. Its IUPAC name is 1-(2-methylphenyl)sulfonyl-5-(4-methylphenyl)sulfonyl-3-phenyl-4H-thieno[3,4-c]quinoline 2,2-dioxide.

Molecular Properties

Compound Name1-(2-methylphenyl)sulfonyl-5-(4-methylphenyl)sulfonyl-3-phenyl-4H-thieno[3,4-c]quinoline 2,2-dioxide
PubChem CID175845915
Molecular FormulaC31H25NO6S3
Molecular Weight603.74 g/mol
Exact Mass603.08
IUPAC Name1-(2-methylphenyl)sulfonyl-5-(4-methylphenyl)sulfonyl-3-phenyl-4H-thieno[3,4-c]quinoline 2,2-dioxide
SMILESCc1ccc(S(=O)(=O)N2CC3=C(c4ccccc4)S(=O)(=O)C(S(=O)(=O)c4ccccc4C)=C3c3ccccc32)cc1
InChIInChI=1S/C31H25NO6S3/c1-21-16-18-24(19-17-21)41(37,38)32-20-26-29(25-13-7-8-14-27(25)32)31(39(33,34)28-15-9-6-10-22(28)2)40(35,36)30(26)23-11-4-3-5-12-23/h3-19H,20H2,1-2H3
InChIKeyGNSXYYBKXQFHGG-UHFFFAOYSA-N
XLogP5.49
TPSA105.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.74
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(2-methylphenyl)sulfonyl-5-(4-methylphenyl)sulfonyl-3-phenyl-4H-thieno[3,4-c]quinoline 2,2-dioxide with MolForge

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Related Compounds

3-(difluoromethylidene)-1-(4-methylphenyl)sulfonyl-2H-indole
CID 101186330
1-(4-methylphenyl)sulfonyl-3-phenyl-2H-quinoline
CID 175302706
3-iodo-1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-2H-quinoline
CID 86053256
5-(4-methylphenyl)sulfonyl-3-methylsulfanyl-1,4-dihydropyrazolo[4,5-c]quinoline
CID 12597587
2-chloro-5-(4-methylphenyl)sulfonyl-6H-phenanthridine
CID 56927367
5-(4-methylphenyl)sulfonyl-2,4-dihydropyrazolo[4,3-c]quinoline-3-carboxylic acid
CID 68974373
(4Z)-4-(hydroxymethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one
CID 44723400
(4S,6R)-2,8-bis-(4-methylphenyl)sulfonyl-5-oxa-2,8-diazatricyclo[7.4.0.04,6]trideca-1(13),9,11-triene
CID 102589599
5-methyl-1-(4-methylphenyl)sulfonyl-6-phenyl-2H-pyridine
CID 102581556
ethyl 1-methyl-5-(4-methylphenyl)sulfonyl-4H-pyrazolo[4,5-c]quinoline-3-carboxylate
CID 67505477
(4E)-4-(dimethylaminomethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one
CID 130249167
2-(4-methylphenyl)sulfonyl-5,6-diphenyl-1,3-dihydroisoindole
CID 134951286

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)sulfonyl-5-(4-methylphenyl)sulfonyl-3-phenyl-4H-thieno[3,4-c]quinoline 2,2-dioxide?
The IUPAC name of 1-(2-methylphenyl)sulfonyl-5-(4-methylphenyl)sulfonyl-3-phenyl-4H-thieno[3,4-c]quinoline 2,2-dioxide (CID 175845915) is 1-(2-methylphenyl)sulfonyl-5-(4-methylphenyl)sulfonyl-3-phenyl-4H-thieno[3,4-c]quinoline 2,2-dioxide.
What is the SMILES notation for 1-(2-methylphenyl)sulfonyl-5-(4-methylphenyl)sulfonyl-3-phenyl-4H-thieno[3,4-c]quinoline 2,2-dioxide?
The canonical SMILES for 1-(2-methylphenyl)sulfonyl-5-(4-methylphenyl)sulfonyl-3-phenyl-4H-thieno[3,4-c]quinoline 2,2-dioxide is Cc1ccc(S(=O)(=O)N2CC3=C(c4ccccc4)S(=O)(=O)C(S(=O)(=O)c4ccccc4C)=C3c3ccccc32)cc1.
What is the InChIKey of 1-(2-methylphenyl)sulfonyl-5-(4-methylphenyl)sulfonyl-3-phenyl-4H-thieno[3,4-c]quinoline 2,2-dioxide?
The InChIKey is GNSXYYBKXQFHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25NO6S3/c1-21-16-18-24(19-17-21)41(37,38)32-20-26-29(25-13-7-8-14-27(25)32)31(39(33,34)28-15-9-6-10-22(28)2)40(35,36)30(26)23-11-4-3-5-12-23/h3-19H,20H2,1-2H3.
What are the key properties of 1-(2-methylphenyl)sulfonyl-5-(4-methylphenyl)sulfonyl-3-phenyl-4H-thieno[3,4-c]quinoline 2,2-dioxide?
1-(2-methylphenyl)sulfonyl-5-(4-methylphenyl)sulfonyl-3-phenyl-4H-thieno[3,4-c]quinoline 2,2-dioxide has a molecular weight of 603.74 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)sulfonyl-5-(4-methylphenyl)sulfonyl-3-phenyl-4H-thieno[3,4-c]quinoline 2,2-dioxide is sourced from PubChem (CID 175845915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).