ethyl 2-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate

C29H33NO5S — CID 19236845

IUPACethyl 2-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCCCCOc1ccc(/C=C/C(=O)Nc2sc(C)c(-c3ccccc3)c2C(=O)OCC)cc1OCC
InChIInChI=1S/C29H33NO5S/c1-5-8-18-35-23-16-14-21(19-24(23)33-6-2)15-17-25(31)30-28-27(29(32)34-7-3)26(20(4)36-28)22-12-10-9-11-13-22/h9-17,19H,5-8,18H2,1-4H3,(H,30,31)/b17-15+
InChIKeyBBZSEYTYQIVHTD-BMRADRMJSA-N
MW507.65 g/mol
LogP7.13
Rot. Bonds12

About ethyl 2-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate

ethyl 2-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate (PubChem CID 19236845) has the molecular formula C29H33NO5S and a molecular weight of 507.65 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
PubChem CID19236845
Molecular FormulaC29H33NO5S
Molecular Weight507.65 g/mol
Exact Mass507.21
IUPAC Nameethyl 2-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCCCCOc1ccc(/C=C/C(=O)Nc2sc(C)c(-c3ccccc3)c2C(=O)OCC)cc1OCC
InChIInChI=1S/C29H33NO5S/c1-5-8-18-35-23-16-14-21(19-24(23)33-6-2)15-17-25(31)30-28-27(29(32)34-7-3)26(20(4)36-28)22-12-10-9-11-13-22/h9-17,19H,5-8,18H2,1-4H3,(H,30,31)/b17-15+
InChIKeyBBZSEYTYQIVHTD-BMRADRMJSA-N
XLogP7.13
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.65
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

ethyl 2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-(4-nitrophenyl)thiophene-3-carboxylate
CID 19195437
ethyl 2-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-(4-nitrophenyl)thiophene-3-carboxylate
CID 19195292
ethyl 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-(4-nitrophenyl)thiophene-3-carboxylate
CID 19195349
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
ethyl 2-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 19236852
ethyl 2-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
CID 19236848
ethyl 2-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 19174430
ethyl 2-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 19236849
methyl 4-(4-ethoxyphenyl)-2-[[(E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
CID 19203264
methyl 2-[[(E)-3-(2-butoxyphenyl)prop-2-enoyl]amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate
CID 19219564
ethyl 2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 19184860

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate (CID 19236845) is ethyl 2-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate is CCCCOc1ccc(/C=C/C(=O)Nc2sc(C)c(-c3ccccc3)c2C(=O)OCC)cc1OCC.
What is the InChIKey of ethyl 2-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate?
The InChIKey is BBZSEYTYQIVHTD-BMRADRMJSA-N. The full InChI is InChI=1S/C29H33NO5S/c1-5-8-18-35-23-16-14-21(19-24(23)33-6-2)15-17-25(31)30-28-27(29(32)34-7-3)26(20(4)36-28)22-12-10-9-11-13-22/h9-17,19H,5-8,18H2,1-4H3,(H,30,31)/b17-15+.
What are the key properties of ethyl 2-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate?
ethyl 2-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate has a molecular weight of 507.65 g/mol, XLogP of 7.13, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 19236845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).