(E)-3-[4-(diethylamino)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one

C18H21NOS — CID 19555091

IUPAC(E)-3-[4-(diethylamino)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
SMILESCCN(CC)c1ccc(/C=C/C(=O)c2ccc(C)s2)cc1
InChIInChI=1S/C18H21NOS/c1-4-19(5-2)16-10-7-15(8-11-16)9-12-17(20)18-13-6-14(3)21-18/h6-13H,4-5H2,1-3H3/b12-9+
InChIKeyPQOWVGLNKIZRPK-FMIVXFBMSA-N
MW299.44 g/mol
LogP4.80
Rot. Bonds6

About (E)-3-[4-(diethylamino)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one

(E)-3-[4-(diethylamino)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one (PubChem CID 19555091) has the molecular formula C18H21NOS and a molecular weight of 299.44 g/mol. Its IUPAC name is (E)-3-[4-(diethylamino)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(diethylamino)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
PubChem CID19555091
Molecular FormulaC18H21NOS
Molecular Weight299.44 g/mol
Exact Mass299.13
IUPAC Name(E)-3-[4-(diethylamino)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
SMILESCCN(CC)c1ccc(/C=C/C(=O)c2ccc(C)s2)cc1
InChIInChI=1S/C18H21NOS/c1-4-19(5-2)16-10-7-15(8-11-16)9-12-17(20)18-13-6-14(3)21-18/h6-13H,4-5H2,1-3H3/b12-9+
InChIKeyPQOWVGLNKIZRPK-FMIVXFBMSA-N
XLogP4.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-ethylphenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555225
1-[4-(diethylamino)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 86039133
(Z)-3-[4-(diethylamino)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 122707390
(E)-3-[4-[(E)-3-[4-(diethylamino)phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 11574132
(E)-1-[4-(diethylamino)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 21324463
(E)-3-(3,4-dimethoxyphenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 9213036
(Z)-3-[4-(diethylamino)phenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 54604270
(E)-3-[4-(diethylamino)phenyl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565142
(E)-3-(1-decylpyridin-1-ium-3-yl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 23627045
3-[4-methoxy-3-(methoxymethyl)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 4775209
(E)-3-[4-(diethylamino)phenyl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 6219122
(E)-1-(3,5-dibromo-2-hydroxyphenyl)-3-[4-(diethylamino)phenyl]prop-2-en-1-one
CID 52920861

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(diethylamino)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(diethylamino)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one (CID 19555091) is (E)-3-[4-(diethylamino)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(diethylamino)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(diethylamino)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one is CCN(CC)c1ccc(/C=C/C(=O)c2ccc(C)s2)cc1.
What is the InChIKey of (E)-3-[4-(diethylamino)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is PQOWVGLNKIZRPK-FMIVXFBMSA-N. The full InChI is InChI=1S/C18H21NOS/c1-4-19(5-2)16-10-7-15(8-11-16)9-12-17(20)18-13-6-14(3)21-18/h6-13H,4-5H2,1-3H3/b12-9+.
What are the key properties of (E)-3-[4-(diethylamino)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one?
(E)-3-[4-(diethylamino)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 299.44 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(diethylamino)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 19555091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).