N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]thiophene-2-carboxamide

C20H15NO4S — CID 53319502

IUPACN-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]thiophene-2-carboxamide
SMILESO=C(/C=C/c1ccc(O)c(O)c1)c1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C20H15NO4S/c22-16(9-3-13-4-10-17(23)18(24)12-13)14-5-7-15(8-6-14)21-20(25)19-2-1-11-26-19/h1-12,23-24H,(H,21,25)/b9-3+
InChIKeyKTYCHNSVRLNOTQ-YCRREMRBSA-N
MW365.41 g/mol
LogP4.31
Rot. Bonds5

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

N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]thiophene-2-carboxamide (PubChem CID 53319502) has the molecular formula C20H15NO4S and a molecular weight of 365.41 g/mol. Its IUPAC name is N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]thiophene-2-carboxamide
PubChem CID53319502
Molecular FormulaC20H15NO4S
Molecular Weight365.41 g/mol
Exact Mass365.07
IUPAC NameN-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]thiophene-2-carboxamide
SMILESO=C(/C=C/c1ccc(O)c(O)c1)c1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C20H15NO4S/c22-16(9-3-13-4-10-17(23)18(24)12-13)14-5-7-15(8-6-14)21-20(25)19-2-1-11-26-19/h1-12,23-24H,(H,21,25)/b9-3+
InChIKeyKTYCHNSVRLNOTQ-YCRREMRBSA-N
XLogP4.31
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 54.31
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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Related Compounds

N-{4-[(4-hydroxyphenyl)carbamoyl]phenyl}thiophene-2-carboxamide
CID 880338
N-(2-hydroxy-4-methylphenyl)-4-oxo-4-thiophen-2-ylbutanamide
CID 2688116
(E)-N-(4-(3-(3,4-Dihydroxyphenyl)acryloyl)phenyl)-2-(thiophen-2-yl)acetamide
CID 53322967
N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]acetamide
CID 122652912
N-[4-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]acetamide
CID 122652956
N-{4-[3-(3,4-dimethoxyphenyl)acryloyl]phenyl}-2-thiophenecarboxamide
CID 5760482
2-[5-[4-[[3-(2,3,4-Trihydroxyphenyl)benzoyl]amino]phenyl]thiophen-2-yl]acetic acid
CID 16725848
N-[3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]thiophene-2-carboxamide
CID 44389139
3-hydroxy-N-[3-[5-(3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzamide
CID 122194307
N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]acetamide
CID 53316843
N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-3-methylbutanamide
CID 53318159
N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-2-methylpropanamide
CID 53323458

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]thiophene-2-carboxamide (CID 53319502) is N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]thiophene-2-carboxamide is O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(NC(=O)c2cccs2)cc1.
What is the InChIKey of N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]thiophene-2-carboxamide?
The InChIKey is KTYCHNSVRLNOTQ-YCRREMRBSA-N. The full InChI is InChI=1S/C20H15NO4S/c22-16(9-3-13-4-10-17(23)18(24)12-13)14-5-7-15(8-6-14)21-20(25)19-2-1-11-26-19/h1-12,23-24H,(H,21,25)/b9-3+.
What are the key properties of N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]thiophene-2-carboxamide?
N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]thiophene-2-carboxamide has a molecular weight of 365.41 g/mol, XLogP of 4.31, 5 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]thiophene-2-carboxamide is sourced from PubChem (CID 53319502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).