[4-(thiophene-2-carbonylamino)phenyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate

C23H20N2O6S — CID 32981995

IUPAC[4-(thiophene-2-carbonylamino)phenyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)Oc2ccc(NC(=O)c3cccs3)cc2)ccc1OCC(N)=O
InChIInChI=1S/C23H20N2O6S/c1-29-19-13-15(4-10-18(19)30-14-21(24)26)5-11-22(27)31-17-8-6-16(7-9-17)25-23(28)20-3-2-12-32-20/h2-13H,14H2,1H3,(H2,24,26)(H,25,28)/b11-5+
InChIKeyYFCSTHRQKKLSBM-VZUCSPMQSA-N
MW452.49 g/mol
LogP3.49
Rot. Bonds9

About [4-(thiophene-2-carbonylamino)phenyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate

[4-(thiophene-2-carbonylamino)phenyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate (PubChem CID 32981995) has the molecular formula C23H20N2O6S and a molecular weight of 452.49 g/mol. Its IUPAC name is [4-(thiophene-2-carbonylamino)phenyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name[4-(thiophene-2-carbonylamino)phenyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate
PubChem CID32981995
Molecular FormulaC23H20N2O6S
Molecular Weight452.49 g/mol
Exact Mass452.10
IUPAC Name[4-(thiophene-2-carbonylamino)phenyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)Oc2ccc(NC(=O)c3cccs3)cc2)ccc1OCC(N)=O
InChIInChI=1S/C23H20N2O6S/c1-29-19-13-15(4-10-18(19)30-14-21(24)26)5-11-22(27)31-17-8-6-16(7-9-17)25-23(28)20-3-2-12-32-20/h2-13H,14H2,1H3,(H2,24,26)(H,25,28)/b11-5+
InChIKeyYFCSTHRQKKLSBM-VZUCSPMQSA-N
XLogP3.49
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-benzamidophenyl) (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate
CID 34733409
N-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide
CID 31520599
[2-oxo-2-(phenylcarbamoylamino)ethyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate
CID 18289706
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate
CID 27043966
N-[2-[[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoyl]amino]ethyl]thiophene-2-carboxamide
CID 121063035
[4-(thiophene-2-carbonylamino)phenyl] (E)-3-pyridin-2-ylprop-2-enoate
CID 87023750
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(4-tert-butylphenyl)prop-2-enamide
CID 36679091
(4-acetamidophenyl) 3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate
CID 68927471
3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 4652824
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(3,4-dimethylphenyl)prop-2-enamide
CID 36676916
[4-[(4-chlorophenyl)carbamoyl]phenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 19185014
N-[4-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl]thiophene-2-carboxamide
CID 3119793

Frequently Asked Questions

What is the IUPAC name of [4-(thiophene-2-carbonylamino)phenyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of [4-(thiophene-2-carbonylamino)phenyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate (CID 32981995) is [4-(thiophene-2-carbonylamino)phenyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for [4-(thiophene-2-carbonylamino)phenyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for [4-(thiophene-2-carbonylamino)phenyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate is COc1cc(/C=C/C(=O)Oc2ccc(NC(=O)c3cccs3)cc2)ccc1OCC(N)=O.
What is the InChIKey of [4-(thiophene-2-carbonylamino)phenyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate?
The InChIKey is YFCSTHRQKKLSBM-VZUCSPMQSA-N. The full InChI is InChI=1S/C23H20N2O6S/c1-29-19-13-15(4-10-18(19)30-14-21(24)26)5-11-22(27)31-17-8-6-16(7-9-17)25-23(28)20-3-2-12-32-20/h2-13H,14H2,1H3,(H2,24,26)(H,25,28)/b11-5+.
What are the key properties of [4-(thiophene-2-carbonylamino)phenyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate?
[4-(thiophene-2-carbonylamino)phenyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate has a molecular weight of 452.49 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(thiophene-2-carbonylamino)phenyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 32981995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).