[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

C19H18N2O4S — CID 2370755

IUPAC[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESN#CCCN(C(=O)COC(=O)CCC(=O)c1cccs1)c1ccccc1
InChIInChI=1S/C19H18N2O4S/c20-11-5-12-21(15-6-2-1-3-7-15)18(23)14-25-19(24)10-9-16(22)17-8-4-13-26-17/h1-4,6-8,13H,5,9-10,12,14H2
InChIKeyYJMIILAJFWZHMI-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.20
Rot. Bonds9

About [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 2370755) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID2370755
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESN#CCCN(C(=O)COC(=O)CCC(=O)c1cccs1)c1ccccc1
InChIInChI=1S/C19H18N2O4S/c20-11-5-12-21(15-6-2-1-3-7-15)18(23)14-25-19(24)10-9-16(22)17-8-4-13-26-17/h1-4,6-8,13H,5,9-10,12,14H2
InChIKeyYJMIILAJFWZHMI-UHFFFAOYSA-N
XLogP3.20
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate with MolForge

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Related Compounds

[2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2437605
[2-(4-Acetylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 3949499
[2-[3-(Dimethylsulfamoyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 4091312
[2-[3-(Diethylsulfamoyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 5100905
[2-(3-Fluoroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7799486
[2-(2-Methylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7800079
[2-(4-Fluoroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2352657
[2-(N-ethylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2367156
[2-Oxo-2-(3-sulfamoylanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 5009011
[2-(3-Acetylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2089610
[2-(N-ethylanilino)-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 2399511
[2-[4-(Diethylamino)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2428783

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (CID 2370755) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is N#CCCN(C(=O)COC(=O)CCC(=O)c1cccs1)c1ccccc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is YJMIILAJFWZHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S/c20-11-5-12-21(15-6-2-1-3-7-15)18(23)14-25-19(24)10-9-16(22)17-8-4-13-26-17/h1-4,6-8,13H,5,9-10,12,14H2.
What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 370.43 g/mol, XLogP of 3.20, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 2370755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).