methyl 2-[[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate

C21H19Cl2N3O4S3 — CID 19678693

IUPACmethyl 2-[[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)cc2)sc(C)c1C
InChIInChI=1S/C21H19Cl2N3O4S3/c1-11-12(2)32-19(18(11)20(27)30-3)25-21(31)24-13-4-7-15(8-5-13)33(28,29)26-14-6-9-16(22)17(23)10-14/h4-10,26H,1-3H3,(H2,24,25,31)
InChIKeyQVAPREJQNSOHMH-UHFFFAOYSA-N
MW544.51 g/mol
LogP6.07
Rot. Bonds6

About methyl 2-[[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 19678693) has the molecular formula C21H19Cl2N3O4S3 and a molecular weight of 544.51 g/mol. Its IUPAC name is methyl 2-[[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID19678693
Molecular FormulaC21H19Cl2N3O4S3
Molecular Weight544.51 g/mol
Exact Mass542.99
IUPAC Namemethyl 2-[[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)cc2)sc(C)c1C
InChIInChI=1S/C21H19Cl2N3O4S3/c1-11-12(2)32-19(18(11)20(27)30-3)25-21(31)24-13-4-7-15(8-5-13)33(28,29)26-14-6-9-16(22)17(23)10-14/h4-10,26H,1-3H3,(H2,24,25,31)
InChIKeyQVAPREJQNSOHMH-UHFFFAOYSA-N
XLogP6.07
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.51
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]thiourea
CID 19678641
1-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-(2-methoxyphenyl)thiourea
CID 19678627
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[4-(methylsulfamoyl)phenyl]carbamothioylamino]thiophene-3-carboxylate
CID 19680149
dimethyl 5-[(4-bromo-3-chlorophenyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19687683
1-cyclopropyl-3-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]thiourea
CID 19678676
ethyl 2-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19680057
ethyl 2-[(4-fluorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
CID 8728440
methyl 4,5-dimethyl-2-[(5-methyl-1,2-oxazol-3-yl)carbamothioylamino]thiophene-3-carboxylate
CID 17284062
1-(4-chlorophenyl)-3-[4-[(4-chlorophenyl)sulfamoyl]phenyl]thiourea
CID 19678524
methyl 2-[[4-(1-adamantylsulfamoyl)phenyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 19679153
methyl 2-chloro-5-[[7-[[7-[(4-methoxycarbonylphenyl)sulfamoyl]naphthalen-2-yl]carbamothioylamino]naphthalen-2-yl]sulfonylamino]benzoate
CID 87937934
1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(3,5-dimethoxyphenyl)thiourea
CID 19678591

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate (CID 19678693) is methyl 2-[[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)cc2)sc(C)c1C.
What is the InChIKey of methyl 2-[[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is QVAPREJQNSOHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O4S3/c1-11-12(2)32-19(18(11)20(27)30-3)25-21(31)24-13-4-7-15(8-5-13)33(28,29)26-14-6-9-16(22)17(23)10-14/h4-10,26H,1-3H3,(H2,24,25,31).
What are the key properties of methyl 2-[[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 544.51 g/mol, XLogP of 6.07, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 19678693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).