ethyl 2-[[benzyl(phenyl)carbamothioyl]amino]-5-phenylthiophene-3-carboxylate

C27H24N2O2S2 — CID 19678448

IUPACethyl 2-[[benzyl(phenyl)carbamothioyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C27H24N2O2S2/c1-2-31-26(30)23-18-24(21-14-8-4-9-15-21)33-25(23)28-27(32)29(22-16-10-5-11-17-22)19-20-12-6-3-7-13-20/h3-18H,2,19H2,1H3,(H,28,32)
InChIKeyRDOXFVWMBNVIGJ-UHFFFAOYSA-N
MW472.64 g/mol
LogP7.00
Rot. Bonds7

About ethyl 2-[[benzyl(phenyl)carbamothioyl]amino]-5-phenylthiophene-3-carboxylate

ethyl 2-[[benzyl(phenyl)carbamothioyl]amino]-5-phenylthiophene-3-carboxylate (PubChem CID 19678448) has the molecular formula C27H24N2O2S2 and a molecular weight of 472.64 g/mol. Its IUPAC name is ethyl 2-[[benzyl(phenyl)carbamothioyl]amino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[benzyl(phenyl)carbamothioyl]amino]-5-phenylthiophene-3-carboxylate
PubChem CID19678448
Molecular FormulaC27H24N2O2S2
Molecular Weight472.64 g/mol
Exact Mass472.13
IUPAC Nameethyl 2-[[benzyl(phenyl)carbamothioyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C27H24N2O2S2/c1-2-31-26(30)23-18-24(21-14-8-4-9-15-21)33-25(23)28-27(32)29(22-16-10-5-11-17-22)19-20-12-6-3-7-13-20/h3-18H,2,19H2,1H3,(H,28,32)
InChIKeyRDOXFVWMBNVIGJ-UHFFFAOYSA-N
XLogP7.00
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.64
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[[benzyl(phenyl)carbamothioyl]amino]-5-phenylthiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[di(butan-2-yl)carbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19653523
ethyl 2-[[(2S)-2-chloropropanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 2386073
ethyl 2-(butanoylamino)-5-phenylthiophene-3-carboxylate
CID 949199
ethyl 5-phenyl-2-(undecylcarbamothioylamino)thiophene-3-carboxylate
CID 19651342
ethyl 2-(cyclopentanecarbonylamino)-5-phenylthiophene-3-carboxylate
CID 841453
ethyl 2-[[2-(4-ethylpyridin-1-ium-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 8856806
ethyl 2-[(2-methoxyacetyl)amino]-5-phenylthiophene-3-carboxylate
CID 733295
ethyl 2-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 2477496
ethyl 2-[[(2S)-2-chloro-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate
CID 2386119
ethyl 2-[(2-fluorophenyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 8730858
ethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 11795959
ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 92759942

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[benzyl(phenyl)carbamothioyl]amino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[benzyl(phenyl)carbamothioyl]amino]-5-phenylthiophene-3-carboxylate (CID 19678448) is ethyl 2-[[benzyl(phenyl)carbamothioyl]amino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[benzyl(phenyl)carbamothioyl]amino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[benzyl(phenyl)carbamothioyl]amino]-5-phenylthiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N(Cc1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-[[benzyl(phenyl)carbamothioyl]amino]-5-phenylthiophene-3-carboxylate?
The InChIKey is RDOXFVWMBNVIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O2S2/c1-2-31-26(30)23-18-24(21-14-8-4-9-15-21)33-25(23)28-27(32)29(22-16-10-5-11-17-22)19-20-12-6-3-7-13-20/h3-18H,2,19H2,1H3,(H,28,32).
What are the key properties of ethyl 2-[[benzyl(phenyl)carbamothioyl]amino]-5-phenylthiophene-3-carboxylate?
ethyl 2-[[benzyl(phenyl)carbamothioyl]amino]-5-phenylthiophene-3-carboxylate has a molecular weight of 472.64 g/mol, XLogP of 7.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[benzyl(phenyl)carbamothioyl]amino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 19678448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).