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

C26H28FNO6S — CID 3450666

IUPACethyl 4-(4-fluorophenyl)-2-[(3,4,5-triethoxybenzoyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1cc(OCC)c(OCC)c(OCC)c1
InChIInChI=1S/C26H28FNO6S/c1-5-31-20-13-17(14-21(32-6-2)23(20)33-7-3)24(29)28-25-22(26(30)34-8-4)19(15-35-25)16-9-11-18(27)12-10-16/h9-15H,5-8H2,1-4H3,(H,28,29)
InChIKeyOWKBNWSUSHVKRN-UHFFFAOYSA-N
MW501.58 g/mol
LogP6.18
Rot. Bonds11

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

ethyl 4-(4-fluorophenyl)-2-[(3,4,5-triethoxybenzoyl)amino]thiophene-3-carboxylate (PubChem CID 3450666) has the molecular formula C26H28FNO6S and a molecular weight of 501.58 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-2-[(3,4,5-triethoxybenzoyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-2-[(3,4,5-triethoxybenzoyl)amino]thiophene-3-carboxylate
PubChem CID3450666
Molecular FormulaC26H28FNO6S
Molecular Weight501.58 g/mol
Exact Mass501.16
IUPAC Nameethyl 4-(4-fluorophenyl)-2-[(3,4,5-triethoxybenzoyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1cc(OCC)c(OCC)c(OCC)c1
InChIInChI=1S/C26H28FNO6S/c1-5-31-20-13-17(14-21(32-6-2)23(20)33-7-3)24(29)28-25-22(26(30)34-8-4)19(15-35-25)16-9-11-18(27)12-10-16/h9-15H,5-8H2,1-4H3,(H,28,29)
InChIKeyOWKBNWSUSHVKRN-UHFFFAOYSA-N
XLogP6.18
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.58
LogP ≤ 56.18
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-trimethoxybenzoyl)amino]thiophene-3-carboxylate
CID 2133017
ethyl 2-benzamido-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 2218990
ethyl 4-(4-chlorophenyl)-2-[[4-[[4-(4-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]benzoyl]amino]thiophene-3-carboxylate
CID 3550805
ethyl 4-(4-fluorophenyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
CID 1189205
ethyl 4-(3,4-dimethoxyphenyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 1038260
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
4-(4-bromophenyl)-2-[(4-iodobenzoyl)amino]thiophene-3-carboxylic acid;ethyl 2-[(4-chlorobenzoyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 87548490
ethyl 2-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 19236852
ethyl 4-(4-fluorophenyl)-2-[3-(4-methylphenyl)propanoylamino]thiophene-3-carboxylate
CID 19220566
methyl 4-(4-chlorophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylate
CID 1020959
methyl 4-(4-bromophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylate
CID 3653251

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-2-[(3,4,5-triethoxybenzoyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-2-[(3,4,5-triethoxybenzoyl)amino]thiophene-3-carboxylate (CID 3450666) is ethyl 4-(4-fluorophenyl)-2-[(3,4,5-triethoxybenzoyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-2-[(3,4,5-triethoxybenzoyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-2-[(3,4,5-triethoxybenzoyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1cc(OCC)c(OCC)c(OCC)c1.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-2-[(3,4,5-triethoxybenzoyl)amino]thiophene-3-carboxylate?
The InChIKey is OWKBNWSUSHVKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FNO6S/c1-5-31-20-13-17(14-21(32-6-2)23(20)33-7-3)24(29)28-25-22(26(30)34-8-4)19(15-35-25)16-9-11-18(27)12-10-16/h9-15H,5-8H2,1-4H3,(H,28,29).
What are the key properties of ethyl 4-(4-fluorophenyl)-2-[(3,4,5-triethoxybenzoyl)amino]thiophene-3-carboxylate?
ethyl 4-(4-fluorophenyl)-2-[(3,4,5-triethoxybenzoyl)amino]thiophene-3-carboxylate has a molecular weight of 501.58 g/mol, XLogP of 6.18, 11 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-triethoxybenzoyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 3450666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).