(E)-3-(3,5-dimethoxyphenyl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one

C17H18O3S — CID 27819445

IUPAC(E)-3-(3,5-dimethoxyphenyl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
SMILESCCc1ccc(C(=O)/C=C/c2cc(OC)cc(OC)c2)s1
InChIInChI=1S/C17H18O3S/c1-4-15-6-8-17(21-15)16(18)7-5-12-9-13(19-2)11-14(10-12)20-3/h5-11H,4H2,1-3H3/b7-5+
InChIKeyHQOKXJOLSFAIAX-FNORWQNLSA-N
MW302.40 g/mol
LogP4.22
Rot. Bonds6

About (E)-3-(3,5-dimethoxyphenyl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one

(E)-3-(3,5-dimethoxyphenyl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one (PubChem CID 27819445) has the molecular formula C17H18O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is (E)-3-(3,5-dimethoxyphenyl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,5-dimethoxyphenyl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
PubChem CID27819445
Molecular FormulaC17H18O3S
Molecular Weight302.40 g/mol
Exact Mass302.10
IUPAC Name(E)-3-(3,5-dimethoxyphenyl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
SMILESCCc1ccc(C(=O)/C=C/c2cc(OC)cc(OC)c2)s1
InChIInChI=1S/C17H18O3S/c1-4-15-6-8-17(21-15)16(18)7-5-12-9-13(19-2)11-14(10-12)20-3/h5-11H,4H2,1-3H3/b7-5+
InChIKeyHQOKXJOLSFAIAX-FNORWQNLSA-N
XLogP4.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(5-ethylthiophen-2-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one
CID 34049102
(E)-3-(3-ethoxy-4-hydroxyphenyl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
CID 34049038
(E)-1-(5-ethylthiophen-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 19557001
(E)-1-(5-ethylthiophen-2-yl)-3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one
CID 19557090
(E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
CID 19557145
(E)-1-(5-ethylthiophen-2-yl)-3-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19557036
(E)-3-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
CID 19557160
(5-ethylthiophen-2-yl)-(4-methoxyphenyl)methanone
CID 43160962
3-(3,5-dimethoxyphenyl)-1-phenylprop-2-en-1-one
CID 54421018
(E)-3-(3,5-dimethoxyphenyl)-1-(2,5-dimethylfuran-3-yl)prop-2-en-1-one
CID 9034073
3-(3,5-dimethoxyphenyl)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 74327076
(E)-3-(3,5-dimethoxyphenyl)-1-(3-ethyl-4-pyridinyl)prop-2-en-1-one
CID 75395980

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dimethoxyphenyl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,5-dimethoxyphenyl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one (CID 27819445) is (E)-3-(3,5-dimethoxyphenyl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,5-dimethoxyphenyl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,5-dimethoxyphenyl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one is CCc1ccc(C(=O)/C=C/c2cc(OC)cc(OC)c2)s1.
What is the InChIKey of (E)-3-(3,5-dimethoxyphenyl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is HQOKXJOLSFAIAX-FNORWQNLSA-N. The full InChI is InChI=1S/C17H18O3S/c1-4-15-6-8-17(21-15)16(18)7-5-12-9-13(19-2)11-14(10-12)20-3/h5-11H,4H2,1-3H3/b7-5+.
What are the key properties of (E)-3-(3,5-dimethoxyphenyl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one?
(E)-3-(3,5-dimethoxyphenyl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 302.40 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dimethoxyphenyl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 27819445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).