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

C21H13NO3S — CID 3878980

IUPACcyanomethyl 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
SMILESN#CCOC(=O)CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2
InChIInChI=1S/C21H13NO3S/c22-10-11-25-19(23)12-26-18-9-8-14-13-4-1-2-5-15(13)21(24)17-7-3-6-16(18)20(14)17/h1-9H,11-12H2
InChIKeyYOGNOJYTPDITQW-UHFFFAOYSA-N
MW359.41 g/mol
LogP4.21
Rot. Bonds4

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

cyanomethyl 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate (PubChem CID 3878980) has the molecular formula C21H13NO3S and a molecular weight of 359.41 g/mol. Its IUPAC name is cyanomethyl 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate.

Molecular Properties

Compound Namecyanomethyl 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
PubChem CID3878980
Molecular FormulaC21H13NO3S
Molecular Weight359.41 g/mol
Exact Mass359.06
IUPAC Namecyanomethyl 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
SMILESN#CCOC(=O)CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2
InChIInChI=1S/C21H13NO3S/c22-10-11-25-19(23)12-26-18-9-8-14-13-4-1-2-5-15(13)21(24)17-7-3-6-16(18)20(14)17/h1-9H,11-12H2
InChIKeyYOGNOJYTPDITQW-UHFFFAOYSA-N
XLogP4.21
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-amino-2-oxoethyl) 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
CID 4689514
1-cyanoethyl 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
CID 4571181
[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
CID 98569177
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
CID 41170195
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
CID 3387399
[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
tris[2-oxo-2-[(7-oxobenzo[a]phenalen-3-yl)amino]ethyl] benzene-1,3,5-tricarboxylate
CID 177491985
cyanomethyl 2-(9-oxoacridin-10-yl)acetate
CID 16587178
cyanomethyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597534

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate?
The IUPAC name of cyanomethyl 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate (CID 3878980) is cyanomethyl 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate.
What is the SMILES notation for cyanomethyl 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate?
The canonical SMILES for cyanomethyl 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate is N#CCOC(=O)CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2.
What is the InChIKey of cyanomethyl 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate?
The InChIKey is YOGNOJYTPDITQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13NO3S/c22-10-11-25-19(23)12-26-18-9-8-14-13-4-1-2-5-15(13)21(24)17-7-3-6-16(18)20(14)17/h1-9H,11-12H2.
What are the key properties of cyanomethyl 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate?
cyanomethyl 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate has a molecular weight of 359.41 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate is sourced from PubChem (CID 3878980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).