ethyl 5-methyl-4-phenyl-2-[[4-(trifluoromethoxy)phenyl]carbamothioylamino]thiophene-3-carboxylate

C22H19F3N2O3S2 — CID 19680351

IUPACethyl 5-methyl-4-phenyl-2-[[4-(trifluoromethoxy)phenyl]carbamothioylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2ccc(OC(F)(F)F)cc2)sc(C)c1-c1ccccc1
InChIInChI=1S/C22H19F3N2O3S2/c1-3-29-20(28)18-17(14-7-5-4-6-8-14)13(2)32-19(18)27-21(31)26-15-9-11-16(12-10-15)30-22(23,24)25/h4-12H,3H2,1-2H3,(H2,26,27,31)
InChIKeyFEHAHFYOUGVUCZ-UHFFFAOYSA-N
MW480.53 g/mol
LogP6.61
Rot. Bonds6

About ethyl 5-methyl-4-phenyl-2-[[4-(trifluoromethoxy)phenyl]carbamothioylamino]thiophene-3-carboxylate

ethyl 5-methyl-4-phenyl-2-[[4-(trifluoromethoxy)phenyl]carbamothioylamino]thiophene-3-carboxylate (PubChem CID 19680351) has the molecular formula C22H19F3N2O3S2 and a molecular weight of 480.53 g/mol. Its IUPAC name is ethyl 5-methyl-4-phenyl-2-[[4-(trifluoromethoxy)phenyl]carbamothioylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-phenyl-2-[[4-(trifluoromethoxy)phenyl]carbamothioylamino]thiophene-3-carboxylate
PubChem CID19680351
Molecular FormulaC22H19F3N2O3S2
Molecular Weight480.53 g/mol
Exact Mass480.08
IUPAC Nameethyl 5-methyl-4-phenyl-2-[[4-(trifluoromethoxy)phenyl]carbamothioylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2ccc(OC(F)(F)F)cc2)sc(C)c1-c1ccccc1
InChIInChI=1S/C22H19F3N2O3S2/c1-3-29-20(28)18-17(14-7-5-4-6-8-14)13(2)32-19(18)27-21(31)26-15-9-11-16(12-10-15)30-22(23,24)25/h4-12H,3H2,1-2H3,(H2,26,27,31)
InChIKeyFEHAHFYOUGVUCZ-UHFFFAOYSA-N
XLogP6.61
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.53
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(3,4-dimethoxyphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19677432
ethyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19678192
ethyl 5-methyl-2-[(5-methyl-1,2-oxazol-3-yl)carbamothioylamino]-4-phenylthiophene-3-carboxylate
CID 19687000
ethyl 2-(2,2-dimethylpropanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 733884
methyl 2-[[4-[acetyl(methyl)amino]phenyl]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 2211573
ethyl 5-methyl-2-(3-methylbutylcarbamothioylamino)-4-phenylthiophene-3-carboxylate
CID 19652216
ethyl 2-(heptylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 19650907
ethyl 2-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 2210109
ethyl 5-methyl-4-phenyl-2-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-3-carboxylate
CID 19677704
ethyl 5-methyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]-4-phenylthiophene-3-carboxylate
CID 19686063
ethyl 2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
CID 7943805
methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19676680

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-phenyl-2-[[4-(trifluoromethoxy)phenyl]carbamothioylamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-methyl-4-phenyl-2-[[4-(trifluoromethoxy)phenyl]carbamothioylamino]thiophene-3-carboxylate (CID 19680351) is ethyl 5-methyl-4-phenyl-2-[[4-(trifluoromethoxy)phenyl]carbamothioylamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-phenyl-2-[[4-(trifluoromethoxy)phenyl]carbamothioylamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-phenyl-2-[[4-(trifluoromethoxy)phenyl]carbamothioylamino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)Nc2ccc(OC(F)(F)F)cc2)sc(C)c1-c1ccccc1.
What is the InChIKey of ethyl 5-methyl-4-phenyl-2-[[4-(trifluoromethoxy)phenyl]carbamothioylamino]thiophene-3-carboxylate?
The InChIKey is FEHAHFYOUGVUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O3S2/c1-3-29-20(28)18-17(14-7-5-4-6-8-14)13(2)32-19(18)27-21(31)26-15-9-11-16(12-10-15)30-22(23,24)25/h4-12H,3H2,1-2H3,(H2,26,27,31).
What are the key properties of ethyl 5-methyl-4-phenyl-2-[[4-(trifluoromethoxy)phenyl]carbamothioylamino]thiophene-3-carboxylate?
ethyl 5-methyl-4-phenyl-2-[[4-(trifluoromethoxy)phenyl]carbamothioylamino]thiophene-3-carboxylate has a molecular weight of 480.53 g/mol, XLogP of 6.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-phenyl-2-[[4-(trifluoromethoxy)phenyl]carbamothioylamino]thiophene-3-carboxylate is sourced from PubChem (CID 19680351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).