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

C21H16O4S2 — CID 8506043

IUPAC(3-oxobenzo[f]chromen-1-yl)methyl 2-(thiophen-2-ylmethylsulfanyl)acetate
SMILESO=C(CSCc1cccs1)OCc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C21H16O4S2/c22-19-10-15(11-24-20(23)13-26-12-16-5-3-9-27-16)21-17-6-2-1-4-14(17)7-8-18(21)25-19/h1-10H,11-13H2
InChIKeyOJPDRMICKYKESP-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.98
Rot. Bonds6

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

(3-oxobenzo[f]chromen-1-yl)methyl 2-(thiophen-2-ylmethylsulfanyl)acetate (PubChem CID 8506043) has the molecular formula C21H16O4S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is (3-oxobenzo[f]chromen-1-yl)methyl 2-(thiophen-2-ylmethylsulfanyl)acetate.

Molecular Properties

Compound Name(3-oxobenzo[f]chromen-1-yl)methyl 2-(thiophen-2-ylmethylsulfanyl)acetate
PubChem CID8506043
Molecular FormulaC21H16O4S2
Molecular Weight396.49 g/mol
Exact Mass396.05
IUPAC Name(3-oxobenzo[f]chromen-1-yl)methyl 2-(thiophen-2-ylmethylsulfanyl)acetate
SMILESO=C(CSCc1cccs1)OCc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C21H16O4S2/c22-19-10-15(11-24-20(23)13-26-12-16-5-3-9-27-16)21-17-6-2-1-4-14(17)7-8-18(21)25-19/h1-10H,11-13H2
InChIKeyOJPDRMICKYKESP-UHFFFAOYSA-N
XLogP4.98
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 2-(thiophen-2-ylmethylsulfanyl)acetate?
The IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 2-(thiophen-2-ylmethylsulfanyl)acetate (CID 8506043) is (3-oxobenzo[f]chromen-1-yl)methyl 2-(thiophen-2-ylmethylsulfanyl)acetate.
What is the SMILES notation for (3-oxobenzo[f]chromen-1-yl)methyl 2-(thiophen-2-ylmethylsulfanyl)acetate?
The canonical SMILES for (3-oxobenzo[f]chromen-1-yl)methyl 2-(thiophen-2-ylmethylsulfanyl)acetate is O=C(CSCc1cccs1)OCc1cc(=O)oc2ccc3ccccc3c12.
What is the InChIKey of (3-oxobenzo[f]chromen-1-yl)methyl 2-(thiophen-2-ylmethylsulfanyl)acetate?
The InChIKey is OJPDRMICKYKESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O4S2/c22-19-10-15(11-24-20(23)13-26-12-16-5-3-9-27-16)21-17-6-2-1-4-14(17)7-8-18(21)25-19/h1-10H,11-13H2.
What are the key properties of (3-oxobenzo[f]chromen-1-yl)methyl 2-(thiophen-2-ylmethylsulfanyl)acetate?
(3-oxobenzo[f]chromen-1-yl)methyl 2-(thiophen-2-ylmethylsulfanyl)acetate has a molecular weight of 396.49 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxobenzo[f]chromen-1-yl)methyl 2-(thiophen-2-ylmethylsulfanyl)acetate is sourced from PubChem (CID 8506043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).