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

C17H18O4S — CID 155517602

IUPAC(E)-1-(4-methylthiophen-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(OC)c(OC)cc1/C=C/C(=O)c1cc(C)cs1
InChIInChI=1S/C17H18O4S/c1-11-7-17(22-10-11)13(18)6-5-12-8-15(20-3)16(21-4)9-14(12)19-2/h5-10H,1-4H3/b6-5+
InChIKeyDKSSRPYRPIRTNR-AATRIKPKSA-N
MW318.39 g/mol
LogP3.98
Rot. Bonds6

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

(E)-1-(4-methylthiophen-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 155517602) has the molecular formula C17H18O4S and a molecular weight of 318.39 g/mol. Its IUPAC name is (E)-1-(4-methylthiophen-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-methylthiophen-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID155517602
Molecular FormulaC17H18O4S
Molecular Weight318.39 g/mol
Exact Mass318.09
IUPAC Name(E)-1-(4-methylthiophen-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(OC)c(OC)cc1/C=C/C(=O)c1cc(C)cs1
InChIInChI=1S/C17H18O4S/c1-11-7-17(22-10-11)13(18)6-5-12-8-15(20-3)16(21-4)9-14(12)19-2/h5-10H,1-4H3/b6-5+
InChIKeyDKSSRPYRPIRTNR-AATRIKPKSA-N
XLogP3.98
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-bromothiophen-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 19569502
(E)-3-(4-hydroxy-3,5-dimethylphenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one
CID 87118334
(E)-1-(2,5-dimethoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 7515331
(E)-3-(2-chloro-7-methylquinolin-3-yl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one
CID 57401625
(E)-1-(1-methylpyrazol-3-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 19565354
3-(2,4-dimethoxy-5-methylphenyl)prop-2-enoic acid
CID 67628018
(E)-1-(1-methylpyrazol-4-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 19543246
[3-[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]boronic acid
CID 155809898
(E)-3-(2,4-dimethoxyphenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 9213043
(E)-N-(2-chlorophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 9411298
(E)-1-(2,3-dihydro-1H-inden-5-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 8832164
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 8856536

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methylthiophen-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-methylthiophen-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 155517602) is (E)-1-(4-methylthiophen-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-methylthiophen-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-methylthiophen-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(OC)c(OC)cc1/C=C/C(=O)c1cc(C)cs1.
What is the InChIKey of (E)-1-(4-methylthiophen-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is DKSSRPYRPIRTNR-AATRIKPKSA-N. The full InChI is InChI=1S/C17H18O4S/c1-11-7-17(22-10-11)13(18)6-5-12-8-15(20-3)16(21-4)9-14(12)19-2/h5-10H,1-4H3/b6-5+.
What are the key properties of (E)-1-(4-methylthiophen-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-1-(4-methylthiophen-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 318.39 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methylthiophen-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 155517602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).