(3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)sulfanylbenzoate

C20H15N3O3S — CID 7937021

IUPAC(3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)sulfanylbenzoate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)c1ccccc1Sc1ccccc1C#N
InChIInChI=1S/C20H15N3O3S/c1-13(23)16(11-22)17(24)12-26-20(25)15-7-3-5-9-19(15)27-18-8-4-2-6-14(18)10-21/h2-9,16,23H,12H2,1H3/b23-13+
InChIKeyLGUMEHCCVACAMF-YDZHTSKRSA-N
MW377.43 g/mol
LogP3.61
Rot. Bonds7

About (3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)sulfanylbenzoate

(3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)sulfanylbenzoate (PubChem CID 7937021) has the molecular formula C20H15N3O3S and a molecular weight of 377.43 g/mol. Its IUPAC name is (3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)sulfanylbenzoate.

Molecular Properties

Compound Name(3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)sulfanylbenzoate
PubChem CID7937021
Molecular FormulaC20H15N3O3S
Molecular Weight377.43 g/mol
Exact Mass377.08
IUPAC Name(3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)sulfanylbenzoate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)c1ccccc1Sc1ccccc1C#N
InChIInChI=1S/C20H15N3O3S/c1-13(23)16(11-22)17(24)12-26-20(25)15-7-3-5-9-19(15)27-18-8-4-2-6-14(18)10-21/h2-9,16,23H,12H2,1H3/b23-13+
InChIKeyLGUMEHCCVACAMF-YDZHTSKRSA-N
XLogP3.61
TPSA114.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)benzoate
CID 7522161
(3-cyano-4-imino-2-oxopentyl) 2-phenoxybenzoate
CID 7247535
[2-(diethylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 2570877
(3-cyano-4-imino-2-oxopentyl) 3,5-dichlorobenzoate
CID 7648226
[(3S)-3-cyano-4-imino-2-oxopentyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 7247236
[(3S)-3-cyano-4-imino-2-oxopentyl] 2-methylfuran-3-carboxylate
CID 7530696
benzyl 2-(2-cyanophenyl)sulfanylbenzoate
CID 2377363
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 2570918
[(3S)-3-cyano-4-imino-2-oxopentyl] 2-(2-methylphenyl)sulfanylacetate
CID 7152392
[2-(2-methylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 4858745
[2-(3-methylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 7832689
[2-(azepan-1-yl)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 2371877

Frequently Asked Questions

What is the IUPAC name of (3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)sulfanylbenzoate?
The IUPAC name of (3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)sulfanylbenzoate (CID 7937021) is (3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)sulfanylbenzoate.
What is the SMILES notation for (3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)sulfanylbenzoate?
The canonical SMILES for (3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)sulfanylbenzoate is [H]/N=C(\C)C(C#N)C(=O)COC(=O)c1ccccc1Sc1ccccc1C#N.
What is the InChIKey of (3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)sulfanylbenzoate?
The InChIKey is LGUMEHCCVACAMF-YDZHTSKRSA-N. The full InChI is InChI=1S/C20H15N3O3S/c1-13(23)16(11-22)17(24)12-26-20(25)15-7-3-5-9-19(15)27-18-8-4-2-6-14(18)10-21/h2-9,16,23H,12H2,1H3/b23-13+.
What are the key properties of (3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)sulfanylbenzoate?
(3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)sulfanylbenzoate has a molecular weight of 377.43 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)sulfanylbenzoate is sourced from PubChem (CID 7937021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).