(3-oxobenzo[f]chromen-1-yl)methyl 2-thiophen-3-ylacetate

C20H14O4S — CID 2550404

IUPAC(3-oxobenzo[f]chromen-1-yl)methyl 2-thiophen-3-ylacetate
SMILESO=C(Cc1ccsc1)OCc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C20H14O4S/c21-18(9-13-7-8-25-12-13)23-11-15-10-19(22)24-17-6-5-14-3-1-2-4-16(14)20(15)17/h1-8,10,12H,9,11H2
InChIKeyJLQJWKLZOSDIBO-UHFFFAOYSA-N
MW350.40 g/mol
LogP4.29
Rot. Bonds4

About (3-oxobenzo[f]chromen-1-yl)methyl 2-thiophen-3-ylacetate

(3-oxobenzo[f]chromen-1-yl)methyl 2-thiophen-3-ylacetate (PubChem CID 2550404) has the molecular formula C20H14O4S and a molecular weight of 350.40 g/mol. Its IUPAC name is (3-oxobenzo[f]chromen-1-yl)methyl 2-thiophen-3-ylacetate.

Molecular Properties

Compound Name(3-oxobenzo[f]chromen-1-yl)methyl 2-thiophen-3-ylacetate
PubChem CID2550404
Molecular FormulaC20H14O4S
Molecular Weight350.40 g/mol
Exact Mass350.06
IUPAC Name(3-oxobenzo[f]chromen-1-yl)methyl 2-thiophen-3-ylacetate
SMILESO=C(Cc1ccsc1)OCc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C20H14O4S/c21-18(9-13-7-8-25-12-13)23-11-15-10-19(22)24-17-6-5-14-3-1-2-4-16(14)20(15)17/h1-8,10,12H,9,11H2
InChIKeyJLQJWKLZOSDIBO-UHFFFAOYSA-N
XLogP4.29
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(3-oxobenzo[f]chromen-1-yl)methyl 2-(3,4,5-trimethoxyphenyl)acetate
CID 4312941
(3-oxobenzo[f]chromen-1-yl)methyl 2-(thiophen-2-ylmethylsulfanyl)acetate
CID 8506043
(3-oxobenzo[f]chromen-1-yl)methyl 4-ethylbenzoate
CID 4985700
(3-oxobenzo[f]chromen-1-yl)methyl 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7251817
(3-oxobenzo[f]chromen-1-yl)methyl 2-(thiophene-2-carbonylamino)acetate
CID 7807973
(3-oxobenzo[f]chromen-1-yl)methyl 4-methylbenzoate
CID 2628394
(3-oxobenzo[f]chromen-1-yl)methyl 3-cyclohexylpropanoate
CID 3497590
(3-oxobenzo[f]chromen-1-yl)methyl 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954620
(3-oxobenzo[f]chromen-1-yl)methyl 2-(4-benzoylphenoxy)acetate
CID 3905172
(3-oxobenzo[f]chromen-1-yl)methyl 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate
CID 31593603
(3-oxobenzo[f]chromen-1-yl)methyl 1H-indole-2-carboxylate
CID 7722908
(3-oxobenzo[f]chromen-1-yl)methyl 3-iodobenzoate
CID 3956996

Frequently Asked Questions

What is the IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 2-thiophen-3-ylacetate?
The IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 2-thiophen-3-ylacetate (CID 2550404) is (3-oxobenzo[f]chromen-1-yl)methyl 2-thiophen-3-ylacetate.
What is the SMILES notation for (3-oxobenzo[f]chromen-1-yl)methyl 2-thiophen-3-ylacetate?
The canonical SMILES for (3-oxobenzo[f]chromen-1-yl)methyl 2-thiophen-3-ylacetate is O=C(Cc1ccsc1)OCc1cc(=O)oc2ccc3ccccc3c12.
What is the InChIKey of (3-oxobenzo[f]chromen-1-yl)methyl 2-thiophen-3-ylacetate?
The InChIKey is JLQJWKLZOSDIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O4S/c21-18(9-13-7-8-25-12-13)23-11-15-10-19(22)24-17-6-5-14-3-1-2-4-16(14)20(15)17/h1-8,10,12H,9,11H2.
What are the key properties of (3-oxobenzo[f]chromen-1-yl)methyl 2-thiophen-3-ylacetate?
(3-oxobenzo[f]chromen-1-yl)methyl 2-thiophen-3-ylacetate has a molecular weight of 350.40 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxobenzo[f]chromen-1-yl)methyl 2-thiophen-3-ylacetate is sourced from PubChem (CID 2550404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).