ethyl 4-phenyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]thiophene-3-carboxylate

C18H13F3N2O3S2 — CID 84560238

IUPACethyl 4-phenyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1scnc1C(F)(F)F
InChIInChI=1S/C18H13F3N2O3S2/c1-2-26-17(25)12-11(10-6-4-3-5-7-10)8-27-16(12)23-15(24)13-14(18(19,20)21)22-9-28-13/h3-9H,2H2,1H3,(H,23,24)
InChIKeyKSMBLDLSFPIMGQ-UHFFFAOYSA-N
MW426.44 g/mol
LogP5.32
Rot. Bonds5

About ethyl 4-phenyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]thiophene-3-carboxylate

ethyl 4-phenyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]thiophene-3-carboxylate (PubChem CID 84560238) has the molecular formula C18H13F3N2O3S2 and a molecular weight of 426.44 g/mol. Its IUPAC name is ethyl 4-phenyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-phenyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]thiophene-3-carboxylate
PubChem CID84560238
Molecular FormulaC18H13F3N2O3S2
Molecular Weight426.44 g/mol
Exact Mass426.03
IUPAC Nameethyl 4-phenyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1scnc1C(F)(F)F
InChIInChI=1S/C18H13F3N2O3S2/c1-2-26-17(25)12-11(10-6-4-3-5-7-10)8-27-16(12)23-15(24)13-14(18(19,20)21)22-9-28-13/h3-9H,2H2,1H3,(H,23,24)
InChIKeyKSMBLDLSFPIMGQ-UHFFFAOYSA-N
XLogP5.32
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.44
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

ethyl 4,5-dimethyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]thiophene-3-carboxylate
CID 84561349
ethyl 2-(ethylcarbamoylamino)-4-phenylthiophene-3-carboxylate
CID 19850799
ethyl 2-benzamido-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 2218990
ethyl 4-(4-ethylphenyl)-2-(pyridine-2-carbonylamino)thiophene-3-carboxylate
CID 19224306
ethyl 2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 84560234
ethyl 2-[(3-amino-4,5,6-trimethylthieno[2,3-b]pyridine-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate
CID 23774774
4-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
CID 804923
ethyl 4-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 2305901
ethyl 2-[(2,6-difluorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 2383903
[(1S)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]-methylazanium
CID 2098847
ethyl 2-[[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 8717414
ethyl 2-[[4-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxybenzoyl]amino]-4-phenylthiophene-3-carboxylate
CID 1193810

Frequently Asked Questions

What is the IUPAC name of ethyl 4-phenyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-phenyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]thiophene-3-carboxylate (CID 84560238) is ethyl 4-phenyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-phenyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-phenyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1scnc1C(F)(F)F.
What is the InChIKey of ethyl 4-phenyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]thiophene-3-carboxylate?
The InChIKey is KSMBLDLSFPIMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O3S2/c1-2-26-17(25)12-11(10-6-4-3-5-7-10)8-27-16(12)23-15(24)13-14(18(19,20)21)22-9-28-13/h3-9H,2H2,1H3,(H,23,24).
What are the key properties of ethyl 4-phenyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]thiophene-3-carboxylate?
ethyl 4-phenyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]thiophene-3-carboxylate has a molecular weight of 426.44 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-phenyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 84560238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).