(2-amino-2-oxoethyl) 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate

C21H15NO4S — CID 4689514

IUPAC(2-amino-2-oxoethyl) 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
SMILESNC(=O)COC(=O)CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2
InChIInChI=1S/C21H15NO4S/c22-18(23)10-26-19(24)11-27-17-9-8-13-12-4-1-2-5-14(12)21(25)16-7-3-6-15(17)20(13)16/h1-9H,10-11H2,(H2,22,23)
InChIKeyRAPAJVCYXGOMOU-UHFFFAOYSA-N
MW377.42 g/mol
LogP3.17
Rot. Bonds5

About (2-amino-2-oxoethyl) 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate

(2-amino-2-oxoethyl) 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate (PubChem CID 4689514) has the molecular formula C21H15NO4S and a molecular weight of 377.42 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
PubChem CID4689514
Molecular FormulaC21H15NO4S
Molecular Weight377.42 g/mol
Exact Mass377.07
IUPAC Name(2-amino-2-oxoethyl) 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
SMILESNC(=O)COC(=O)CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2
InChIInChI=1S/C21H15NO4S/c22-18(23)10-26-19(24)11-27-17-9-8-13-12-4-1-2-5-14(12)21(25)16-7-3-6-15(17)20(13)16/h1-9H,10-11H2,(H2,22,23)
InChIKeyRAPAJVCYXGOMOU-UHFFFAOYSA-N
XLogP3.17
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
CID 3387399
cyanomethyl 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
CID 3878980
[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
CID 98569177
[2-(cyclooctylamino)-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
CID 4027929
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
CID 3889780
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
CID 3876388
ethyl 2,5-dimethyl-4-[2-[2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetyl]oxyacetyl]-1H-pyrrole-3-carboxylate
CID 3681244
1-cyanoethyl 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
CID 4571181
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
CID 41170195
tris[2-oxo-2-[(7-oxobenzo[a]phenalen-3-yl)amino]ethyl] benzene-1,3,5-tricarboxylate
CID 177491985
(2-amino-2-oxoethyl) 2-naphthalen-2-ylsulfanylacetate
CID 2096952
3-tributylstannylbenzo[b]phenalen-7-one
CID 10984149

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate?
The IUPAC name of (2-amino-2-oxoethyl) 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate (CID 4689514) is (2-amino-2-oxoethyl) 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate.
What is the SMILES notation for (2-amino-2-oxoethyl) 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate?
The canonical SMILES for (2-amino-2-oxoethyl) 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate is NC(=O)COC(=O)CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2.
What is the InChIKey of (2-amino-2-oxoethyl) 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate?
The InChIKey is RAPAJVCYXGOMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO4S/c22-18(23)10-26-19(24)11-27-17-9-8-13-12-4-1-2-5-14(12)21(25)16-7-3-6-15(17)20(13)16/h1-9H,10-11H2,(H2,22,23).
What are the key properties of (2-amino-2-oxoethyl) 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate?
(2-amino-2-oxoethyl) 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate has a molecular weight of 377.42 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate is sourced from PubChem (CID 4689514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).