(7-ethyl-2-oxochromen-4-yl)methyl 2,5-dimethylthiophene-3-carboxylate

C19H18O4S — CID 8878180

IUPAC(7-ethyl-2-oxochromen-4-yl)methyl 2,5-dimethylthiophene-3-carboxylate
SMILESCCc1ccc2c(COC(=O)c3cc(C)sc3C)cc(=O)oc2c1
InChIInChI=1S/C19H18O4S/c1-4-13-5-6-15-14(9-18(20)23-17(15)8-13)10-22-19(21)16-7-11(2)24-12(16)3/h5-9H,4,10H2,1-3H3
InChIKeyJOVFWOHKUCGHTO-UHFFFAOYSA-N
MW342.42 g/mol
LogP4.39
Rot. Bonds4

About (7-ethyl-2-oxochromen-4-yl)methyl 2,5-dimethylthiophene-3-carboxylate

(7-ethyl-2-oxochromen-4-yl)methyl 2,5-dimethylthiophene-3-carboxylate (PubChem CID 8878180) has the molecular formula C19H18O4S and a molecular weight of 342.42 g/mol. Its IUPAC name is (7-ethyl-2-oxochromen-4-yl)methyl 2,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name(7-ethyl-2-oxochromen-4-yl)methyl 2,5-dimethylthiophene-3-carboxylate
PubChem CID8878180
Molecular FormulaC19H18O4S
Molecular Weight342.42 g/mol
Exact Mass342.09
IUPAC Name(7-ethyl-2-oxochromen-4-yl)methyl 2,5-dimethylthiophene-3-carboxylate
SMILESCCc1ccc2c(COC(=O)c3cc(C)sc3C)cc(=O)oc2c1
InChIInChI=1S/C19H18O4S/c1-4-13-5-6-15-14(9-18(20)23-17(15)8-13)10-22-19(21)16-7-11(2)24-12(16)3/h5-9H,4,10H2,1-3H3
InChIKeyJOVFWOHKUCGHTO-UHFFFAOYSA-N
XLogP4.39
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (7-ethyl-2-oxochromen-4-yl)methyl 2,5-dimethylthiophene-3-carboxylate?
The IUPAC name of (7-ethyl-2-oxochromen-4-yl)methyl 2,5-dimethylthiophene-3-carboxylate (CID 8878180) is (7-ethyl-2-oxochromen-4-yl)methyl 2,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for (7-ethyl-2-oxochromen-4-yl)methyl 2,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for (7-ethyl-2-oxochromen-4-yl)methyl 2,5-dimethylthiophene-3-carboxylate is CCc1ccc2c(COC(=O)c3cc(C)sc3C)cc(=O)oc2c1.
What is the InChIKey of (7-ethyl-2-oxochromen-4-yl)methyl 2,5-dimethylthiophene-3-carboxylate?
The InChIKey is JOVFWOHKUCGHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O4S/c1-4-13-5-6-15-14(9-18(20)23-17(15)8-13)10-22-19(21)16-7-11(2)24-12(16)3/h5-9H,4,10H2,1-3H3.
What are the key properties of (7-ethyl-2-oxochromen-4-yl)methyl 2,5-dimethylthiophene-3-carboxylate?
(7-ethyl-2-oxochromen-4-yl)methyl 2,5-dimethylthiophene-3-carboxylate has a molecular weight of 342.42 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethyl-2-oxochromen-4-yl)methyl 2,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 8878180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).