[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate

C20H18N4O6S — CID 4843435

IUPAC[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate
SMILESN#CCSc1ccccc1NC(=O)COC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H18N4O6S/c21-10-12-31-17-4-2-1-3-16(17)23-18(25)13-30-19(26)9-11-22-20(27)14-5-7-15(8-6-14)24(28)29/h1-8H,9,11-13H2,(H,22,27)(H,23,25)
InChIKeyWDPGENVTJHHOSJ-UHFFFAOYSA-N
MW442.45 g/mol
LogP2.51
Rot. Bonds10

About [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate

[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate (PubChem CID 4843435) has the molecular formula C20H18N4O6S and a molecular weight of 442.45 g/mol. Its IUPAC name is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate.

Molecular Properties

Compound Name[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate
PubChem CID4843435
Molecular FormulaC20H18N4O6S
Molecular Weight442.45 g/mol
Exact Mass442.09
IUPAC Name[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate
SMILESN#CCSc1ccccc1NC(=O)COC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H18N4O6S/c21-10-12-31-17-4-2-1-3-16(17)23-18(25)13-30-19(26)9-11-22-20(27)14-5-7-15(8-6-14)24(28)29/h1-8H,9,11-13H2,(H,22,27)(H,23,25)
InChIKeyWDPGENVTJHHOSJ-UHFFFAOYSA-N
XLogP2.51
TPSA151.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate
CID 55306369
[2-oxo-2-(2-phenylethylamino)ethyl] 3-[(4-nitrobenzoyl)amino]propanoate
CID 29200938
[2-(2-methylsulfanylanilino)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827400
4-O-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239639
[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate
CID 35987408
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-thiophen-2-ylpropanoate
CID 8532178
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] cyclobutanecarboxylate
CID 7717374
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7704149
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 7794794
propyl 3-[(4-nitrobenzoyl)amino]propanoate
CID 9265621
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 30386129
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 8613242

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate?
The IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate (CID 4843435) is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate.
What is the SMILES notation for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate?
The canonical SMILES for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate is N#CCSc1ccccc1NC(=O)COC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate?
The InChIKey is WDPGENVTJHHOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O6S/c21-10-12-31-17-4-2-1-3-16(17)23-18(25)13-30-19(26)9-11-22-20(27)14-5-7-15(8-6-14)24(28)29/h1-8H,9,11-13H2,(H,22,27)(H,23,25).
What are the key properties of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate?
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate has a molecular weight of 442.45 g/mol, XLogP of 2.51, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate is sourced from PubChem (CID 4843435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).