1-cyanoethyl 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate

C22H15NO3S — CID 4571181

IUPAC1-cyanoethyl 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
SMILESCC(C#N)OC(=O)CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2
InChIInChI=1S/C22H15NO3S/c1-13(11-23)26-20(24)12-27-19-10-9-15-14-5-2-3-6-16(14)22(25)18-8-4-7-17(19)21(15)18/h2-10,13H,12H2,1H3
InChIKeyJWVMSOLHWUJOON-UHFFFAOYSA-N
MW373.43 g/mol
LogP4.60
Rot. Bonds4

About 1-cyanoethyl 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate

1-cyanoethyl 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate (PubChem CID 4571181) has the molecular formula C22H15NO3S and a molecular weight of 373.43 g/mol. Its IUPAC name is 1-cyanoethyl 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate.

Molecular Properties

Compound Name1-cyanoethyl 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
PubChem CID4571181
Molecular FormulaC22H15NO3S
Molecular Weight373.43 g/mol
Exact Mass373.08
IUPAC Name1-cyanoethyl 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
SMILESCC(C#N)OC(=O)CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2
InChIInChI=1S/C22H15NO3S/c1-13(11-23)26-20(24)12-27-19-10-9-15-14-5-2-3-6-16(14)22(25)18-8-4-7-17(19)21(15)18/h2-10,13H,12H2,1H3
InChIKeyJWVMSOLHWUJOON-UHFFFAOYSA-N
XLogP4.60
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyanoethyl 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate?
The IUPAC name of 1-cyanoethyl 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate (CID 4571181) is 1-cyanoethyl 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate.
What is the SMILES notation for 1-cyanoethyl 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate?
The canonical SMILES for 1-cyanoethyl 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate is CC(C#N)OC(=O)CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2.
What is the InChIKey of 1-cyanoethyl 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate?
The InChIKey is JWVMSOLHWUJOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO3S/c1-13(11-23)26-20(24)12-27-19-10-9-15-14-5-2-3-6-16(14)22(25)18-8-4-7-17(19)21(15)18/h2-10,13H,12H2,1H3.
What are the key properties of 1-cyanoethyl 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate?
1-cyanoethyl 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate has a molecular weight of 373.43 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanoethyl 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate is sourced from PubChem (CID 4571181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).