ethyl 4-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate

C23H22FNO6S — CID 2133017

IUPACethyl 4-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C23H22FNO6S/c1-5-31-23(27)19-16(13-6-8-15(24)9-7-13)12-32-22(19)25-21(26)14-10-17(28-2)20(30-4)18(11-14)29-3/h6-12H,5H2,1-4H3,(H,25,26)
InChIKeyIEZWOUSPFBZLIH-UHFFFAOYSA-N
MW459.50 g/mol
LogP5.01
Rot. Bonds8

About ethyl 4-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate

ethyl 4-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate (PubChem CID 2133017) has the molecular formula C23H22FNO6S and a molecular weight of 459.50 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
PubChem CID2133017
Molecular FormulaC23H22FNO6S
Molecular Weight459.50 g/mol
Exact Mass459.12
IUPAC Nameethyl 4-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C23H22FNO6S/c1-5-31-23(27)19-16(13-6-8-15(24)9-7-13)12-32-22(19)25-21(26)14-10-17(28-2)20(30-4)18(11-14)29-3/h6-12H,5H2,1-4H3,(H,25,26)
InChIKeyIEZWOUSPFBZLIH-UHFFFAOYSA-N
XLogP5.01
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.50
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-fluorophenyl)-2-[(3,4,5-triethoxybenzoyl)amino]thiophene-3-carboxylate
CID 3450666
methyl 4-(3,4-dimethylphenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
CID 2241808
ethyl 4-(3,4-dimethoxyphenyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 1038260
ethyl 4-(4-fluorophenyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
CID 1189205
ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 1183191
ethyl 4-(4-chlorophenyl)-2-[[4-[[4-(4-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]benzoyl]amino]thiophene-3-carboxylate
CID 3550805
ethyl 2-[(3,4-dimethoxybenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 28693481
ethyl 2-benzamido-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 2218990
ethyl 2-[(2,6-difluorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 2383903
ethyl 2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 2348572
methyl 4-(4-fluorophenyl)-2-[(3-methoxybenzoyl)amino]thiophene-3-carboxylate
CID 1223114
ethyl 5-methyl-4-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
CID 2205035

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate (CID 2133017) is ethyl 4-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate?
The InChIKey is IEZWOUSPFBZLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO6S/c1-5-31-23(27)19-16(13-6-8-15(24)9-7-13)12-32-22(19)25-21(26)14-10-17(28-2)20(30-4)18(11-14)29-3/h6-12H,5H2,1-4H3,(H,25,26).
What are the key properties of ethyl 4-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate?
ethyl 4-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate has a molecular weight of 459.50 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 2133017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).