ethyl 5-benzyl-2-[[4-[(2-methylphenyl)sulfamoyl]phenyl]carbamothioylamino]thiophene-3-carboxylate

C28H27N3O4S3 — CID 19678796

IUPACethyl 5-benzyl-2-[[4-[(2-methylphenyl)sulfamoyl]phenyl]carbamothioylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)Nc1ccc(S(=O)(=O)Nc2ccccc2C)cc1
InChIInChI=1S/C28H27N3O4S3/c1-3-35-27(32)24-18-22(17-20-10-5-4-6-11-20)37-26(24)30-28(36)29-21-13-15-23(16-14-21)38(33,34)31-25-12-8-7-9-19(25)2/h4-16,18,31H,3,17H2,1-2H3,(H2,29,30,36)
InChIKeyDTPWAEXZCACMFA-UHFFFAOYSA-N
MW565.74 g/mol
LogP6.43
Rot. Bonds9

About ethyl 5-benzyl-2-[[4-[(2-methylphenyl)sulfamoyl]phenyl]carbamothioylamino]thiophene-3-carboxylate

ethyl 5-benzyl-2-[[4-[(2-methylphenyl)sulfamoyl]phenyl]carbamothioylamino]thiophene-3-carboxylate (PubChem CID 19678796) has the molecular formula C28H27N3O4S3 and a molecular weight of 565.74 g/mol. Its IUPAC name is ethyl 5-benzyl-2-[[4-[(2-methylphenyl)sulfamoyl]phenyl]carbamothioylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-benzyl-2-[[4-[(2-methylphenyl)sulfamoyl]phenyl]carbamothioylamino]thiophene-3-carboxylate
PubChem CID19678796
Molecular FormulaC28H27N3O4S3
Molecular Weight565.74 g/mol
Exact Mass565.12
IUPAC Nameethyl 5-benzyl-2-[[4-[(2-methylphenyl)sulfamoyl]phenyl]carbamothioylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)Nc1ccc(S(=O)(=O)Nc2ccccc2C)cc1
InChIInChI=1S/C28H27N3O4S3/c1-3-35-27(32)24-18-22(17-20-10-5-4-6-11-20)37-26(24)30-28(36)29-21-13-15-23(16-14-21)38(33,34)31-25-12-8-7-9-19(25)2/h4-16,18,31H,3,17H2,1-2H3,(H2,29,30,36)
InChIKeyDTPWAEXZCACMFA-UHFFFAOYSA-N
XLogP6.43
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.74
LogP ≤ 56.43
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

methyl 5-benzyl-2-[[4-(methylsulfamoyl)phenyl]carbamothioylamino]thiophene-3-carboxylate
CID 19680143
ethyl 2-[(3-acetamidophenyl)carbamothioylamino]-5-benzylthiophene-3-carboxylate
CID 19678512
ethyl 5-benzyl-2-(3,3-dimethylbutan-2-ylcarbamothioylamino)thiophene-3-carboxylate
CID 19676417
ethyl 5-benzyl-2-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]thiophene-3-carboxylate
CID 2207231
ethyl 5-benzyl-2-[(5-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate
CID 19686125
ethyl 5-benzyl-2-(4-phenylbutylcarbamothioylamino)thiophene-3-carboxylate
CID 19650205
ethyl 5-benzyl-2-[(4-methylpiperazin-1-yl)carbamothioylamino]thiophene-3-carboxylate
CID 2957701
ethyl 5-benzyl-2-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]thiophene-3-carboxylate
CID 19676081
ethyl 5-benzyl-2-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]thiophene-3-carboxylate
CID 19676960
ethyl 5-benzyl-2-[[(5-bromofuran-2-carbonyl)amino]carbamothioylamino]thiophene-3-carboxylate
CID 3470418
1-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-(4-sulfamoylphenyl)thiourea
CID 19678782
methyl 5-benzyl-2-[(3-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate
CID 19686003

Frequently Asked Questions

What is the IUPAC name of ethyl 5-benzyl-2-[[4-[(2-methylphenyl)sulfamoyl]phenyl]carbamothioylamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-benzyl-2-[[4-[(2-methylphenyl)sulfamoyl]phenyl]carbamothioylamino]thiophene-3-carboxylate (CID 19678796) is ethyl 5-benzyl-2-[[4-[(2-methylphenyl)sulfamoyl]phenyl]carbamothioylamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-benzyl-2-[[4-[(2-methylphenyl)sulfamoyl]phenyl]carbamothioylamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-benzyl-2-[[4-[(2-methylphenyl)sulfamoyl]phenyl]carbamothioylamino]thiophene-3-carboxylate is CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)Nc1ccc(S(=O)(=O)Nc2ccccc2C)cc1.
What is the InChIKey of ethyl 5-benzyl-2-[[4-[(2-methylphenyl)sulfamoyl]phenyl]carbamothioylamino]thiophene-3-carboxylate?
The InChIKey is DTPWAEXZCACMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4S3/c1-3-35-27(32)24-18-22(17-20-10-5-4-6-11-20)37-26(24)30-28(36)29-21-13-15-23(16-14-21)38(33,34)31-25-12-8-7-9-19(25)2/h4-16,18,31H,3,17H2,1-2H3,(H2,29,30,36).
What are the key properties of ethyl 5-benzyl-2-[[4-[(2-methylphenyl)sulfamoyl]phenyl]carbamothioylamino]thiophene-3-carboxylate?
ethyl 5-benzyl-2-[[4-[(2-methylphenyl)sulfamoyl]phenyl]carbamothioylamino]thiophene-3-carboxylate has a molecular weight of 565.74 g/mol, XLogP of 6.43, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-benzyl-2-[[4-[(2-methylphenyl)sulfamoyl]phenyl]carbamothioylamino]thiophene-3-carboxylate is sourced from PubChem (CID 19678796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).