methyl 2-[[(E)-3-(2-butoxyphenyl)prop-2-enoyl]amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate

C26H26ClNO4S — CID 19219564

IUPACmethyl 2-[[(E)-3-(2-butoxyphenyl)prop-2-enoyl]amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate
SMILESCCCCOc1ccccc1/C=C/C(=O)Nc1sc(C)c(-c2cccc(Cl)c2)c1C(=O)OC
InChIInChI=1S/C26H26ClNO4S/c1-4-5-15-32-21-12-7-6-9-18(21)13-14-22(29)28-25-24(26(30)31-3)23(17(2)33-25)19-10-8-11-20(27)16-19/h6-14,16H,4-5,15H2,1-3H3,(H,28,29)/b14-13+
InChIKeyIZGJESVIFLQTCK-BUHFOSPRSA-N
MW484.02 g/mol
LogP6.99
Rot. Bonds9

About methyl 2-[[(E)-3-(2-butoxyphenyl)prop-2-enoyl]amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate

methyl 2-[[(E)-3-(2-butoxyphenyl)prop-2-enoyl]amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate (PubChem CID 19219564) has the molecular formula C26H26ClNO4S and a molecular weight of 484.02 g/mol. Its IUPAC name is methyl 2-[[(E)-3-(2-butoxyphenyl)prop-2-enoyl]amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(E)-3-(2-butoxyphenyl)prop-2-enoyl]amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate
PubChem CID19219564
Molecular FormulaC26H26ClNO4S
Molecular Weight484.02 g/mol
Exact Mass483.13
IUPAC Namemethyl 2-[[(E)-3-(2-butoxyphenyl)prop-2-enoyl]amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate
SMILESCCCCOc1ccccc1/C=C/C(=O)Nc1sc(C)c(-c2cccc(Cl)c2)c1C(=O)OC
InChIInChI=1S/C26H26ClNO4S/c1-4-5-15-32-21-12-7-6-9-18(21)13-14-22(29)28-25-24(26(30)31-3)23(17(2)33-25)19-10-8-11-20(27)16-19/h6-14,16H,4-5,15H2,1-3H3,(H,28,29)/b14-13+
InChIKeyIZGJESVIFLQTCK-BUHFOSPRSA-N
XLogP6.99
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.02
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(3-chlorophenyl)-2-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
CID 19211750
methyl 4-(3-chlorophenyl)-2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
CID 19212100
methyl 4-(3-chlorophenyl)-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
CID 19220077
methyl 4-(3-chlorophenyl)-5-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 19212358
methyl 4-(3-chlorophenyl)-5-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 19211787
methyl 4-(3-chlorophenyl)-2-[[(E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
CID 19227070
ethyl 2-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19236845
5-[[4-(3-chlorophenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid
CID 3512503
methyl 4-(3-chlorophenyl)-2-(2-ethylbutanoylamino)-5-methylthiophene-3-carboxylate
CID 35569955
methyl 4-(3-chlorophenyl)-2-[(2-methoxyacetyl)amino]-5-methylthiophene-3-carboxylate
CID 19226428
methyl 4-(3-chlorophenyl)-5-methyl-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate
CID 19220320
methyl 4-(3-chlorophenyl)-5-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 19210507

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-3-(2-butoxyphenyl)prop-2-enoyl]amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[(E)-3-(2-butoxyphenyl)prop-2-enoyl]amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate (CID 19219564) is methyl 2-[[(E)-3-(2-butoxyphenyl)prop-2-enoyl]amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[(E)-3-(2-butoxyphenyl)prop-2-enoyl]amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[(E)-3-(2-butoxyphenyl)prop-2-enoyl]amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate is CCCCOc1ccccc1/C=C/C(=O)Nc1sc(C)c(-c2cccc(Cl)c2)c1C(=O)OC.
What is the InChIKey of methyl 2-[[(E)-3-(2-butoxyphenyl)prop-2-enoyl]amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate?
The InChIKey is IZGJESVIFLQTCK-BUHFOSPRSA-N. The full InChI is InChI=1S/C26H26ClNO4S/c1-4-5-15-32-21-12-7-6-9-18(21)13-14-22(29)28-25-24(26(30)31-3)23(17(2)33-25)19-10-8-11-20(27)16-19/h6-14,16H,4-5,15H2,1-3H3,(H,28,29)/b14-13+.
What are the key properties of methyl 2-[[(E)-3-(2-butoxyphenyl)prop-2-enoyl]amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate?
methyl 2-[[(E)-3-(2-butoxyphenyl)prop-2-enoyl]amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate has a molecular weight of 484.02 g/mol, XLogP of 6.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-3-(2-butoxyphenyl)prop-2-enoyl]amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 19219564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).