methyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-4-(4-chlorophenyl)thiophene-3-carboxylate

C25H24ClNO3S — CID 5210052

IUPACmethyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-4-(4-chlorophenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)C=Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H24ClNO3S/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)
InChIKeyNYUXOJOFRDJJAX-UHFFFAOYSA-N
MW453.99 g/mol
LogP6.80
Rot. Bonds5

About methyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-4-(4-chlorophenyl)thiophene-3-carboxylate

methyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-4-(4-chlorophenyl)thiophene-3-carboxylate (PubChem CID 5210052) has the molecular formula C25H24ClNO3S and a molecular weight of 453.99 g/mol. Its IUPAC name is methyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-4-(4-chlorophenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-4-(4-chlorophenyl)thiophene-3-carboxylate
PubChem CID5210052
Molecular FormulaC25H24ClNO3S
Molecular Weight453.99 g/mol
Exact Mass453.12
IUPAC Namemethyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-4-(4-chlorophenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)C=Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H24ClNO3S/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)
InChIKeyNYUXOJOFRDJJAX-UHFFFAOYSA-N
XLogP6.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.99
LogP ≤ 56.80
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'}

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Related Compounds

methyl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 6241127
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
ethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 3248720
methyl 4-(4-bromophenyl)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4185397
methyl 2-[(4-chlorobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 2241779
methyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4161456
methyl 4-(4-fluorophenyl)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 6062642
methyl 4-(4-bromophenyl)-2-[3-(2-chlorophenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4583734
methyl 4-(4-chlorophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylate
CID 1020959
methyl 4-(4-chlorophenyl)-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
CID 2241845
ethyl 4-(4-chlorophenyl)-2-[3-(furan-2-yl)prop-2-enoylamino]thiophene-3-carboxylate
CID 1186696

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-4-(4-chlorophenyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-4-(4-chlorophenyl)thiophene-3-carboxylate (CID 5210052) is methyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-4-(4-chlorophenyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-4-(4-chlorophenyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-4-(4-chlorophenyl)thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)C=Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of methyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-4-(4-chlorophenyl)thiophene-3-carboxylate?
The InChIKey is NYUXOJOFRDJJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClNO3S/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).
What are the key properties of methyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-4-(4-chlorophenyl)thiophene-3-carboxylate?
methyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-4-(4-chlorophenyl)thiophene-3-carboxylate has a molecular weight of 453.99 g/mol, XLogP of 6.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-4-(4-chlorophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 5210052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).