methyl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate

C25H24FNO3S — CID 6241127

IUPACmethyl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)/C=C/c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H24FNO3S/c1-25(2,3)18-10-5-16(6-11-18)7-14-21(28)27-23-22(24(29)30-4)20(15-31-23)17-8-12-19(26)13-9-17/h5-15H,1-4H3,(H,27,28)/b14-7+
InChIKeyZSFMMNLCGCGDBU-VGOFMYFVSA-N
MW437.54 g/mol
LogP6.29
Rot. Bonds5

About methyl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate

methyl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate (PubChem CID 6241127) has the molecular formula C25H24FNO3S and a molecular weight of 437.54 g/mol. Its IUPAC name is methyl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
PubChem CID6241127
Molecular FormulaC25H24FNO3S
Molecular Weight437.54 g/mol
Exact Mass437.15
IUPAC Namemethyl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)/C=C/c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H24FNO3S/c1-25(2,3)18-10-5-16(6-11-18)7-14-21(28)27-23-22(24(29)30-4)20(15-31-23)17-8-12-19(26)13-9-17/h5-15H,1-4H3,(H,27,28)/b14-7+
InChIKeyZSFMMNLCGCGDBU-VGOFMYFVSA-N
XLogP6.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 5210052
methyl 4-(4-fluorophenyl)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 6062642
ethyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 5206684
ethyl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 6300988
methyl 4-(4-fluorophenyl)-2-(3-thiophen-2-ylprop-2-enoylamino)thiophene-3-carboxylate
CID 3523738
ethyl 4-(4-bromophenyl)-2-[3-(4-fluorophenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4549887
ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-phenylthiophene-3-carboxylate
CID 4092991
methyl 4-(4-bromophenyl)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4185397
ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 1183191
methyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4161456
methyl 4-(4-fluorophenyl)-2-(2-methylpropanoylamino)thiophene-3-carboxylate
CID 5121938
methyl 4-(4-fluorophenyl)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
CID 19199801

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate (CID 6241127) is methyl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)/C=C/c1ccc(C(C)(C)C)cc1.
What is the InChIKey of methyl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate?
The InChIKey is ZSFMMNLCGCGDBU-VGOFMYFVSA-N. The full InChI is InChI=1S/C25H24FNO3S/c1-25(2,3)18-10-5-16(6-11-18)7-14-21(28)27-23-22(24(29)30-4)20(15-31-23)17-8-12-19(26)13-9-17/h5-15H,1-4H3,(H,27,28)/b14-7+.
What are the key properties of methyl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate?
methyl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate has a molecular weight of 437.54 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 6241127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).