ethyl 2-[(3-acetamidophenyl)carbamothioylamino]-5-benzylthiophene-3-carboxylate

C23H23N3O3S2 — CID 19678512

IUPACethyl 2-[(3-acetamidophenyl)carbamothioylamino]-5-benzylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)Nc1cccc(NC(C)=O)c1
InChIInChI=1S/C23H23N3O3S2/c1-3-29-22(28)20-14-19(12-16-8-5-4-6-9-16)31-21(20)26-23(30)25-18-11-7-10-17(13-18)24-15(2)27/h4-11,13-14H,3,12H2,1-2H3,(H,24,27)(H2,25,26,30)
InChIKeyPIIVWZNWAXWPCZ-UHFFFAOYSA-N
MW453.59 g/mol
LogP5.28
Rot. Bonds7

About ethyl 2-[(3-acetamidophenyl)carbamothioylamino]-5-benzylthiophene-3-carboxylate

ethyl 2-[(3-acetamidophenyl)carbamothioylamino]-5-benzylthiophene-3-carboxylate (PubChem CID 19678512) has the molecular formula C23H23N3O3S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is ethyl 2-[(3-acetamidophenyl)carbamothioylamino]-5-benzylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-acetamidophenyl)carbamothioylamino]-5-benzylthiophene-3-carboxylate
PubChem CID19678512
Molecular FormulaC23H23N3O3S2
Molecular Weight453.59 g/mol
Exact Mass453.12
IUPAC Nameethyl 2-[(3-acetamidophenyl)carbamothioylamino]-5-benzylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)Nc1cccc(NC(C)=O)c1
InChIInChI=1S/C23H23N3O3S2/c1-3-29-22(28)20-14-19(12-16-8-5-4-6-9-16)31-21(20)26-23(30)25-18-11-7-10-17(13-18)24-15(2)27/h4-11,13-14H,3,12H2,1-2H3,(H,24,27)(H2,25,26,30)
InChIKeyPIIVWZNWAXWPCZ-UHFFFAOYSA-N
XLogP5.28
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-(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-[[4-[(2-methylphenyl)sulfamoyl]phenyl]carbamothioylamino]thiophene-3-carboxylate
CID 19678796
ethyl 2-[(3-chlorophenyl)carbamothioylamino]-5-ethylthiophene-3-carboxylate
CID 2799317
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-(2-ethylbutanoylamino)thiophene-3-carboxylate
CID 46094830
ethyl 5-benzyl-2-[[(5-bromofuran-2-carbonyl)amino]carbamothioylamino]thiophene-3-carboxylate
CID 3470418
ethyl 5-benzyl-2-(dipentylcarbamothioylamino)thiophene-3-carboxylate
CID 19653352
ethyl 5-benzyl-2-[bis(2-methylpropyl)carbamothioylamino]thiophene-3-carboxylate
CID 19653269

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-acetamidophenyl)carbamothioylamino]-5-benzylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(3-acetamidophenyl)carbamothioylamino]-5-benzylthiophene-3-carboxylate (CID 19678512) is ethyl 2-[(3-acetamidophenyl)carbamothioylamino]-5-benzylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(3-acetamidophenyl)carbamothioylamino]-5-benzylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(3-acetamidophenyl)carbamothioylamino]-5-benzylthiophene-3-carboxylate is CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)Nc1cccc(NC(C)=O)c1.
What is the InChIKey of ethyl 2-[(3-acetamidophenyl)carbamothioylamino]-5-benzylthiophene-3-carboxylate?
The InChIKey is PIIVWZNWAXWPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S2/c1-3-29-22(28)20-14-19(12-16-8-5-4-6-9-16)31-21(20)26-23(30)25-18-11-7-10-17(13-18)24-15(2)27/h4-11,13-14H,3,12H2,1-2H3,(H,24,27)(H2,25,26,30).
What are the key properties of ethyl 2-[(3-acetamidophenyl)carbamothioylamino]-5-benzylthiophene-3-carboxylate?
ethyl 2-[(3-acetamidophenyl)carbamothioylamino]-5-benzylthiophene-3-carboxylate has a molecular weight of 453.59 g/mol, XLogP of 5.28, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-acetamidophenyl)carbamothioylamino]-5-benzylthiophene-3-carboxylate is sourced from PubChem (CID 19678512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).