3-[3-chloro-4-(3-oxo-3-thiophen-2-ylprop-1-enyl)phenyl]-N-hydroxyprop-2-enamide

C16H12ClNO3S — CID 73038212

IUPAC3-[3-chloro-4-(3-oxo-3-thiophen-2-ylprop-1-enyl)phenyl]-N-hydroxyprop-2-enamide
SMILESO=C(C=Cc1ccc(C=CC(=O)c2cccs2)c(Cl)c1)NO
InChIInChI=1S/C16H12ClNO3S/c17-13-10-11(4-8-16(20)18-21)3-5-12(13)6-7-14(19)15-2-1-9-22-15/h1-10,21H,(H,18,20)
InChIKeyBEPOJCHDBBKMEW-UHFFFAOYSA-N
MW333.80 g/mol
LogP3.82
Rot. Bonds5

About 3-[3-chloro-4-(3-oxo-3-thiophen-2-ylprop-1-enyl)phenyl]-N-hydroxyprop-2-enamide

3-[3-chloro-4-(3-oxo-3-thiophen-2-ylprop-1-enyl)phenyl]-N-hydroxyprop-2-enamide (PubChem CID 73038212) has the molecular formula C16H12ClNO3S and a molecular weight of 333.80 g/mol. Its IUPAC name is 3-[3-chloro-4-(3-oxo-3-thiophen-2-ylprop-1-enyl)phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name3-[3-chloro-4-(3-oxo-3-thiophen-2-ylprop-1-enyl)phenyl]-N-hydroxyprop-2-enamide
PubChem CID73038212
Molecular FormulaC16H12ClNO3S
Molecular Weight333.80 g/mol
Exact Mass333.02
IUPAC Name3-[3-chloro-4-(3-oxo-3-thiophen-2-ylprop-1-enyl)phenyl]-N-hydroxyprop-2-enamide
SMILESO=C(C=Cc1ccc(C=CC(=O)c2cccs2)c(Cl)c1)NO
InChIInChI=1S/C16H12ClNO3S/c17-13-10-11(4-8-16(20)18-21)3-5-12(13)6-7-14(19)15-2-1-9-22-15/h1-10,21H,(H,18,20)
InChIKeyBEPOJCHDBBKMEW-UHFFFAOYSA-N
XLogP3.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-hydroxy-3-[3-methyl-4-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl]prop-2-enamide
CID 11652550
3-[4-(3-oxo-3-thiophen-2-ylprop-1-enyl)phenyl]-1-thiophen-2-ylprop-2-en-1-one
CID 71356375
(E)-3-[3-chloro-4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 11508464
(E)-3-[3-chloro-4-[(1E)-3-(2-methylphenyl)buta-1,3-dienyl]phenyl]-N-hydroxyprop-2-enamide
CID 143209581
3-[4-[3-(3-chlorophenyl)-3-oxoprop-1-enyl]-3-fluorophenyl]-N-hydroxyprop-2-enamide
CID 73031043
3-[4-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 73064985
N-hydroxy-3-[2-(thiophene-2-carbonyl)-1,3-dihydroisoindol-5-yl]prop-2-enamide
CID 74373668
N'-[(E)-3-(4-bromophenyl)prop-2-enoyl]thiophene-2-carbohydrazide
CID 9479090
(E)-3-(2-hydroxyphenyl)-1-thiophen-2-ylprop-2-en-1-one
CID 5387158
3-(4-hydroxy-3,5-dimethylphenyl)-1-thiophen-2-ylprop-2-en-1-one
CID 54355288
(E)-3-(4-hydroxy-3,5-dimethylphenyl)-1-thiophen-2-ylprop-2-en-1-one
CID 14771932
N'-[3-(4-methylphenyl)prop-2-enoyl]thiophene-2-carbohydrazide
CID 917715

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(3-oxo-3-thiophen-2-ylprop-1-enyl)phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of 3-[3-chloro-4-(3-oxo-3-thiophen-2-ylprop-1-enyl)phenyl]-N-hydroxyprop-2-enamide (CID 73038212) is 3-[3-chloro-4-(3-oxo-3-thiophen-2-ylprop-1-enyl)phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for 3-[3-chloro-4-(3-oxo-3-thiophen-2-ylprop-1-enyl)phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for 3-[3-chloro-4-(3-oxo-3-thiophen-2-ylprop-1-enyl)phenyl]-N-hydroxyprop-2-enamide is O=C(C=Cc1ccc(C=CC(=O)c2cccs2)c(Cl)c1)NO.
What is the InChIKey of 3-[3-chloro-4-(3-oxo-3-thiophen-2-ylprop-1-enyl)phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is BEPOJCHDBBKMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO3S/c17-13-10-11(4-8-16(20)18-21)3-5-12(13)6-7-14(19)15-2-1-9-22-15/h1-10,21H,(H,18,20).
What are the key properties of 3-[3-chloro-4-(3-oxo-3-thiophen-2-ylprop-1-enyl)phenyl]-N-hydroxyprop-2-enamide?
3-[3-chloro-4-(3-oxo-3-thiophen-2-ylprop-1-enyl)phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 333.80 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(3-oxo-3-thiophen-2-ylprop-1-enyl)phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 73038212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).