ethyl 5-phenyl-2-(undecylcarbamothioylamino)thiophene-3-carboxylate

C25H36N2O2S2 — CID 19651342

IUPACethyl 5-phenyl-2-(undecylcarbamothioylamino)thiophene-3-carboxylate
SMILESCCCCCCCCCCCNC(=S)Nc1sc(-c2ccccc2)cc1C(=O)OCC
InChIInChI=1S/C25H36N2O2S2/c1-3-5-6-7-8-9-10-11-15-18-26-25(30)27-23-21(24(28)29-4-2)19-22(31-23)20-16-13-12-14-17-20/h12-14,16-17,19H,3-11,15,18H2,1-2H3,(H2,26,27,30)
InChIKeyDYOBHMMIYZEULN-UHFFFAOYSA-N
MW460.71 g/mol
LogP7.41
Rot. Bonds14

About ethyl 5-phenyl-2-(undecylcarbamothioylamino)thiophene-3-carboxylate

ethyl 5-phenyl-2-(undecylcarbamothioylamino)thiophene-3-carboxylate (PubChem CID 19651342) has the molecular formula C25H36N2O2S2 and a molecular weight of 460.71 g/mol. Its IUPAC name is ethyl 5-phenyl-2-(undecylcarbamothioylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-phenyl-2-(undecylcarbamothioylamino)thiophene-3-carboxylate
PubChem CID19651342
Molecular FormulaC25H36N2O2S2
Molecular Weight460.71 g/mol
Exact Mass460.22
IUPAC Nameethyl 5-phenyl-2-(undecylcarbamothioylamino)thiophene-3-carboxylate
SMILESCCCCCCCCCCCNC(=S)Nc1sc(-c2ccccc2)cc1C(=O)OCC
InChIInChI=1S/C25H36N2O2S2/c1-3-5-6-7-8-9-10-11-15-18-26-25(30)27-23-21(24(28)29-4-2)19-22(31-23)20-16-13-12-14-17-20/h12-14,16-17,19H,3-11,15,18H2,1-2H3,(H2,26,27,30)
InChIKeyDYOBHMMIYZEULN-UHFFFAOYSA-N
XLogP7.41
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.71
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-(4-bromopyrazol-1-yl)propylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 2210200
ethyl 2-(heptylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 19650907
ethyl 5-benzyl-2-(4-phenylbutylcarbamothioylamino)thiophene-3-carboxylate
CID 19650205
methyl 2-[3-(dimethylamino)propylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19652027
ethyl 2-[(2-fluorophenyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 8730858
ethyl 2-(butanoylamino)-5-phenylthiophene-3-carboxylate
CID 949199
3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamothioylamino]-4-methylbenzoic acid
CID 19648999
ethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 11795959
ethyl 2-[(5-methyl-1,2-oxazol-3-yl)carbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19686994
ethyl 2-[1-(3,4-dimethylphenyl)ethylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19675035
ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 92759942
ethyl 2-(cyclopentanecarbonylamino)-5-phenylthiophene-3-carboxylate
CID 841453

Frequently Asked Questions

What is the IUPAC name of ethyl 5-phenyl-2-(undecylcarbamothioylamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 5-phenyl-2-(undecylcarbamothioylamino)thiophene-3-carboxylate (CID 19651342) is ethyl 5-phenyl-2-(undecylcarbamothioylamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-phenyl-2-(undecylcarbamothioylamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-phenyl-2-(undecylcarbamothioylamino)thiophene-3-carboxylate is CCCCCCCCCCCNC(=S)Nc1sc(-c2ccccc2)cc1C(=O)OCC.
What is the InChIKey of ethyl 5-phenyl-2-(undecylcarbamothioylamino)thiophene-3-carboxylate?
The InChIKey is DYOBHMMIYZEULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O2S2/c1-3-5-6-7-8-9-10-11-15-18-26-25(30)27-23-21(24(28)29-4-2)19-22(31-23)20-16-13-12-14-17-20/h12-14,16-17,19H,3-11,15,18H2,1-2H3,(H2,26,27,30).
What are the key properties of ethyl 5-phenyl-2-(undecylcarbamothioylamino)thiophene-3-carboxylate?
ethyl 5-phenyl-2-(undecylcarbamothioylamino)thiophene-3-carboxylate has a molecular weight of 460.71 g/mol, XLogP of 7.41, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-phenyl-2-(undecylcarbamothioylamino)thiophene-3-carboxylate is sourced from PubChem (CID 19651342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).