1-(5-methoxythiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one

C14H11NO4S — CID 4507723

IUPAC1-(5-methoxythiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)C=Cc2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C14H11NO4S/c1-19-14-9-8-13(20-14)12(16)7-4-10-2-5-11(6-3-10)15(17)18/h2-9H,1H3
InChIKeyJLGALXHJYQIVOM-UHFFFAOYSA-N
MW289.31 g/mol
LogP3.56
Rot. Bonds5

About 1-(5-methoxythiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one

1-(5-methoxythiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 4507723) has the molecular formula C14H11NO4S and a molecular weight of 289.31 g/mol. Its IUPAC name is 1-(5-methoxythiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(5-methoxythiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
PubChem CID4507723
Molecular FormulaC14H11NO4S
Molecular Weight289.31 g/mol
Exact Mass289.04
IUPAC Name1-(5-methoxythiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)C=Cc2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C14H11NO4S/c1-19-14-9-8-13(20-14)12(16)7-4-10-2-5-11(6-3-10)15(17)18/h2-9H,1H3
InChIKeyJLGALXHJYQIVOM-UHFFFAOYSA-N
XLogP3.56
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 47104477
1-(5-chlorothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 4611657
(E)-1-(2-methoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 19566928
methyl 4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzoate
CID 3918365
(E)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555143
(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342
(E)-1-(5-ethylthiophen-2-yl)-3-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19557036
(E)-1-[4-methyl-2-[4-methyl-5-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 5466743
ethane;(E)-3-(4-nitrophenyl)prop-2-enoyl chloride
CID 145020491
(E)-1-(5-methylthiophen-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 9213008
(E)-1-(7-methoxy-1-benzofuran-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 8830605
(1E,4E)-1-(4-methylphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one
CID 13188494

Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxythiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of 1-(5-methoxythiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one (CID 4507723) is 1-(5-methoxythiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(5-methoxythiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for 1-(5-methoxythiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one is COc1ccc(C(=O)C=Cc2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of 1-(5-methoxythiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is JLGALXHJYQIVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4S/c1-19-14-9-8-13(20-14)12(16)7-4-10-2-5-11(6-3-10)15(17)18/h2-9H,1H3.
What are the key properties of 1-(5-methoxythiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
1-(5-methoxythiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 289.31 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxythiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 4507723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).