N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-2-thiophen-2-ylacetamide

C21H17NO4S — CID 53322967

IUPACN-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-2-thiophen-2-ylacetamide
SMILESO=C(Cc1cccs1)Nc1ccc(C(=O)/C=C/c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C21H17NO4S/c23-18(9-3-14-4-10-19(24)20(25)12-14)15-5-7-16(8-6-15)22-21(26)13-17-2-1-11-27-17/h1-12,24-25H,13H2,(H,22,26)/b9-3+
InChIKeyINKFSMLCYNADPG-YCRREMRBSA-N
MW379.44 g/mol
LogP4.24
Rot. Bonds6

About N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-2-thiophen-2-ylacetamide

N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-2-thiophen-2-ylacetamide (PubChem CID 53322967) has the molecular formula C21H17NO4S and a molecular weight of 379.44 g/mol. Its IUPAC name is N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-2-thiophen-2-ylacetamide
PubChem CID53322967
Molecular FormulaC21H17NO4S
Molecular Weight379.44 g/mol
Exact Mass379.09
IUPAC NameN-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-2-thiophen-2-ylacetamide
SMILESO=C(Cc1cccs1)Nc1ccc(C(=O)/C=C/c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C21H17NO4S/c23-18(9-3-14-4-10-19(24)20(25)12-14)15-5-7-16(8-6-15)22-21(26)13-17-2-1-11-27-17/h1-12,24-25H,13H2,(H,22,26)/b9-3+
InChIKeyINKFSMLCYNADPG-YCRREMRBSA-N
XLogP4.24
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-2-thiophen-2-ylacetamide (CID 53322967) is N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-2-thiophen-2-ylacetamide is O=C(Cc1cccs1)Nc1ccc(C(=O)/C=C/c2ccc(O)c(O)c2)cc1.
What is the InChIKey of N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-2-thiophen-2-ylacetamide?
The InChIKey is INKFSMLCYNADPG-YCRREMRBSA-N. The full InChI is InChI=1S/C21H17NO4S/c23-18(9-3-14-4-10-19(24)20(25)12-14)15-5-7-16(8-6-15)22-21(26)13-17-2-1-11-27-17/h1-12,24-25H,13H2,(H,22,26)/b9-3+.
What are the key properties of N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-2-thiophen-2-ylacetamide?
N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-2-thiophen-2-ylacetamide has a molecular weight of 379.44 g/mol, XLogP of 4.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 53322967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).