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

C14H11NO3S — CID 5345438

IUPAC(E)-3-(5-methylthiophen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C14H11NO3S/c1-10-2-7-13(19-10)8-9-14(16)11-3-5-12(6-4-11)15(17)18/h2-9H,1H3/b9-8+
InChIKeyYCILUQVIRMVIOQ-CMDGGOBGSA-N
MW273.31 g/mol
LogP3.86
Rot. Bonds4

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

(E)-3-(5-methylthiophen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 5345438) has the molecular formula C14H11NO3S and a molecular weight of 273.31 g/mol. Its IUPAC name is (E)-3-(5-methylthiophen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-methylthiophen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one
PubChem CID5345438
Molecular FormulaC14H11NO3S
Molecular Weight273.31 g/mol
Exact Mass273.05
IUPAC Name(E)-3-(5-methylthiophen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C14H11NO3S/c1-10-2-7-13(19-10)8-9-14(16)11-3-5-12(6-4-11)15(17)18/h2-9H,1H3/b9-8+
InChIKeyYCILUQVIRMVIOQ-CMDGGOBGSA-N
XLogP3.86
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-methylthiophen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(5-methylthiophen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one (CID 5345438) is (E)-3-(5-methylthiophen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-methylthiophen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-methylthiophen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one is Cc1ccc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of (E)-3-(5-methylthiophen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is YCILUQVIRMVIOQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H11NO3S/c1-10-2-7-13(19-10)8-9-14(16)11-3-5-12(6-4-11)15(17)18/h2-9H,1H3/b9-8+.
What are the key properties of (E)-3-(5-methylthiophen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one?
(E)-3-(5-methylthiophen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 273.31 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-methylthiophen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 5345438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).