3,4,5-trimethoxy-N-[[4-(quinoxalin-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide

C25H23N5O6S2 — CID 2396638

IUPAC3,4,5-trimethoxy-N-[[4-(quinoxalin-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESCOc1cc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)cc(OC)c1OC
InChIInChI=1S/C25H23N5O6S2/c1-34-20-12-15(13-21(35-2)23(20)36-3)24(31)29-25(37)27-16-8-10-17(11-9-16)38(32,33)30-22-14-26-18-6-4-5-7-19(18)28-22/h4-14H,1-3H3,(H,28,30)(H2,27,29,31,37)
InChIKeyFHUOHTVEPLLRLI-UHFFFAOYSA-N
MW553.62 g/mol
LogP3.58
Rot. Bonds8

About 3,4,5-trimethoxy-N-[[4-(quinoxalin-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide

3,4,5-trimethoxy-N-[[4-(quinoxalin-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 2396638) has the molecular formula C25H23N5O6S2 and a molecular weight of 553.62 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[[4-(quinoxalin-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[[4-(quinoxalin-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
PubChem CID2396638
Molecular FormulaC25H23N5O6S2
Molecular Weight553.62 g/mol
Exact Mass553.11
IUPAC Name3,4,5-trimethoxy-N-[[4-(quinoxalin-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESCOc1cc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)cc(OC)c1OC
InChIInChI=1S/C25H23N5O6S2/c1-34-20-12-15(13-21(35-2)23(20)36-3)24(31)29-25(37)27-16-8-10-17(11-9-16)38(32,33)30-22-14-26-18-6-4-5-7-19(18)28-22/h4-14H,1-3H3,(H,28,30)(H2,27,29,31,37)
InChIKeyFHUOHTVEPLLRLI-UHFFFAOYSA-N
XLogP3.58
TPSA140.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.62
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[4-(quinoxalin-2-ylsulfamoyl)phenyl]thiourea
CID 25039561
3,4,5-trimethoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 5175821
N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 5178536
N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 17171037
3-methoxy-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4,5-dimethylbenzamide
CID 89089806
1-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-3-(3,4,5-trimethoxyphenyl)thiourea
CID 2207623
3,5-dichloro-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 89096264
3,4,5-trimethoxy-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17161275
N-[(9,10-dioxoanthracen-2-yl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 3737326
3-nitro-N-[4-(quinoxalin-2-ylsulfamoyl)phenyl]benzamide
CID 17385385
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 3934727
N-[(3,4-dimethylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 1139112

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[[4-(quinoxalin-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[[4-(quinoxalin-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide (CID 2396638) is 3,4,5-trimethoxy-N-[[4-(quinoxalin-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[[4-(quinoxalin-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[[4-(quinoxalin-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide is COc1cc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[[4-(quinoxalin-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is FHUOHTVEPLLRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O6S2/c1-34-20-12-15(13-21(35-2)23(20)36-3)24(31)29-25(37)27-16-8-10-17(11-9-16)38(32,33)30-22-14-26-18-6-4-5-7-19(18)28-22/h4-14H,1-3H3,(H,28,30)(H2,27,29,31,37).
What are the key properties of 3,4,5-trimethoxy-N-[[4-(quinoxalin-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide?
3,4,5-trimethoxy-N-[[4-(quinoxalin-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 553.62 g/mol, XLogP of 3.58, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[[4-(quinoxalin-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 2396638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).