[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate

C25H18N2O4S — CID 98569177

IUPAC[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
SMILESC/C(N)=C(\C#N)C(=O)COC(=O)CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2
InChIInChI=1S/C25H18N2O4S/c1-14(27)20(11-26)21(28)12-31-23(29)13-32-22-10-9-16-15-5-2-3-6-17(15)25(30)19-8-4-7-18(22)24(16)19/h2-10H,12-13,27H2,1H3/b20-14-
InChIKeyIKPFMMOKYKZFBK-ZHZULCJRSA-N
MW442.50 g/mol
LogP4.01
Rot. Bonds6

About [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate

[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate (PubChem CID 98569177) has the molecular formula C25H18N2O4S and a molecular weight of 442.50 g/mol. Its IUPAC name is [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate.

Molecular Properties

Compound Name[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
PubChem CID98569177
Molecular FormulaC25H18N2O4S
Molecular Weight442.50 g/mol
Exact Mass442.10
IUPAC Name[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
SMILESC/C(N)=C(\C#N)C(=O)COC(=O)CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2
InChIInChI=1S/C25H18N2O4S/c1-14(27)20(11-26)21(28)12-31-23(29)13-32-22-10-9-16-15-5-2-3-6-17(15)25(30)19-8-4-7-18(22)24(16)19/h2-10H,12-13,27H2,1H3/b20-14-
InChIKeyIKPFMMOKYKZFBK-ZHZULCJRSA-N
XLogP4.01
TPSA110.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-amino-2-oxoethyl) 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
CID 4689514
cyanomethyl 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
CID 3878980
1-cyanoethyl 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
CID 4571181
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
CID 3387399
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
CID 41170195
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
CID 3889780
[2-(cyclooctylamino)-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
CID 4027929
ethyl 2,5-dimethyl-4-[2-[2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetyl]oxyacetyl]-1H-pyrrole-3-carboxylate
CID 3681244
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
CID 3876388
[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 6236216
[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 98604261
(4-amino-3-cyano-2-oxopent-3-enyl) 2-(4-phenylphenyl)acetate
CID 5022752

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate?
The IUPAC name of [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate (CID 98569177) is [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate.
What is the SMILES notation for [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate?
The canonical SMILES for [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate is C/C(N)=C(\C#N)C(=O)COC(=O)CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2.
What is the InChIKey of [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate?
The InChIKey is IKPFMMOKYKZFBK-ZHZULCJRSA-N. The full InChI is InChI=1S/C25H18N2O4S/c1-14(27)20(11-26)21(28)12-31-23(29)13-32-22-10-9-16-15-5-2-3-6-17(15)25(30)19-8-4-7-18(22)24(16)19/h2-10H,12-13,27H2,1H3/b20-14-.
What are the key properties of [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate?
[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate has a molecular weight of 442.50 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate is sourced from PubChem (CID 98569177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).