(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-thiophen-3-ylprop-2-en-1-one

C19H18O3S — CID 66573647

IUPAC(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-thiophen-3-ylprop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccsc2)c2c1C=CC(C)(C)O2
InChIInChI=1S/C19H18O3S/c1-19(2)10-8-15-17(21-3)7-5-14(18(15)22-19)16(20)6-4-13-9-11-23-12-13/h4-12H,1-3H3/b6-4+
InChIKeyCLGAQGKLDUFNSE-GQCTYLIASA-N
MW326.42 g/mol
LogP4.84
Rot. Bonds4

About (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-thiophen-3-ylprop-2-en-1-one

(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-thiophen-3-ylprop-2-en-1-one (PubChem CID 66573647) has the molecular formula C19H18O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-thiophen-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-thiophen-3-ylprop-2-en-1-one
PubChem CID66573647
Molecular FormulaC19H18O3S
Molecular Weight326.42 g/mol
Exact Mass326.10
IUPAC Name(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-thiophen-3-ylprop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccsc2)c2c1C=CC(C)(C)O2
InChIInChI=1S/C19H18O3S/c1-19(2)10-8-15-17(21-3)7-5-14(18(15)22-19)16(20)6-4-13-9-11-23-12-13/h4-12H,1-3H3/b6-4+
InChIKeyCLGAQGKLDUFNSE-GQCTYLIASA-N
XLogP4.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 54.84
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

1-(7-Methoxy-2,2-dimethyl-2H-1-benzopyran-6-yl)ethanone
CID 114703
2-(2-Thienyl)chromone
CID 240093
4-[3-(3-Acetylthiophen-2-yl)phenyl]-5,7-dimethoxychromen-2-one
CID 6540239
4-[2-Acetyl-5-(thiophen-3-ylmethoxy)-phenoxy]-4-o-tolyl-butyric acid
CID 11796594
7-Methoxy-3-(thiophen-3-yl)coumarin
CID 21982105
7-Methoxy-3-(thiophen-2-yl)coumarin
CID 54580315
5-Hydroxy-2-(2-thiophen-2-ylethyl)chromen-4-one
CID 76325517
(Z)-6-methoxy-2-((3-methylthiophen-2-yl)methylene)benzofuran-3(2H)-one
CID 940040
[3-(4-Methylphenoxy)-4-oxochromen-7-yl] thiophene-2-carboxylate
CID 992371
2-oxo-4-phenyl-2H-chromen-7-yl 2-thiophenecarboxylate
CID 1121074
(2-Oxochromen-7-yl) thiophene-2-carboxylate
CID 1121490
2-Thiophenecarboxylic acid [3-(3,5-dimethylphenoxy)-4-oxo-1-benzopyran-7-yl] ester
CID 1181202

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-thiophen-3-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-thiophen-3-ylprop-2-en-1-one (CID 66573647) is (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-thiophen-3-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-thiophen-3-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-thiophen-3-ylprop-2-en-1-one is COc1ccc(C(=O)/C=C/c2ccsc2)c2c1C=CC(C)(C)O2.
What is the InChIKey of (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-thiophen-3-ylprop-2-en-1-one?
The InChIKey is CLGAQGKLDUFNSE-GQCTYLIASA-N. The full InChI is InChI=1S/C19H18O3S/c1-19(2)10-8-15-17(21-3)7-5-14(18(15)22-19)16(20)6-4-13-9-11-23-12-13/h4-12H,1-3H3/b6-4+.
What are the key properties of (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-thiophen-3-ylprop-2-en-1-one?
(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-thiophen-3-ylprop-2-en-1-one has a molecular weight of 326.42 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-thiophen-3-ylprop-2-en-1-one is sourced from PubChem (CID 66573647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).