[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate

C21H16ClN3O5S — CID 55562856

IUPAC[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate
SMILESN#CCCN(C(=O)COC(=O)c1ccc(NC(=O)c2ccco2)s1)c1cccc(Cl)c1
InChIInChI=1S/C21H16ClN3O5S/c22-14-4-1-5-15(12-14)25(10-3-9-23)19(26)13-30-21(28)17-7-8-18(31-17)24-20(27)16-6-2-11-29-16/h1-2,4-8,11-12H,3,10,13H2,(H,24,27)
InChIKeyRWROWKQKIOXXOT-UHFFFAOYSA-N
MW457.90 g/mol
LogP4.35
Rot. Bonds8

About [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate

[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate (PubChem CID 55562856) has the molecular formula C21H16ClN3O5S and a molecular weight of 457.90 g/mol. Its IUPAC name is [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate
PubChem CID55562856
Molecular FormulaC21H16ClN3O5S
Molecular Weight457.90 g/mol
Exact Mass457.05
IUPAC Name[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate
SMILESN#CCCN(C(=O)COC(=O)c1ccc(NC(=O)c2ccco2)s1)c1cccc(Cl)c1
InChIInChI=1S/C21H16ClN3O5S/c22-14-4-1-5-15(12-14)25(10-3-9-23)19(26)13-30-21(28)17-7-8-18(31-17)24-20(27)16-6-2-11-29-16/h1-2,4-8,11-12H,3,10,13H2,(H,24,27)
InChIKeyRWROWKQKIOXXOT-UHFFFAOYSA-N
XLogP4.35
TPSA112.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.90
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate with MolForge

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Related Compounds

[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 43051020
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate
CID 29357817
(2-chloroquinolin-3-yl)methyl 5-(furan-2-carbonylamino)thiophene-2-carboxylate
CID 31219418
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 16534277
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] quinoline-2-carboxylate
CID 7812962
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 46808672
N-[5-[1-(3-chlorophenyl)ethylcarbamoyl]thiophen-2-yl]furan-2-carboxamide
CID 51330571
[2-(2-methylpropylamino)-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate
CID 18149801
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]propanoate
CID 55307078
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate
CID 55501837
[2-(3-methylbutylamino)-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate
CID 18149797
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 42985538

Frequently Asked Questions

What is the IUPAC name of [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate?
The IUPAC name of [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate (CID 55562856) is [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate.
What is the SMILES notation for [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate?
The canonical SMILES for [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate is N#CCCN(C(=O)COC(=O)c1ccc(NC(=O)c2ccco2)s1)c1cccc(Cl)c1.
What is the InChIKey of [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate?
The InChIKey is RWROWKQKIOXXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O5S/c22-14-4-1-5-15(12-14)25(10-3-9-23)19(26)13-30-21(28)17-7-8-18(31-17)24-20(27)16-6-2-11-29-16/h1-2,4-8,11-12H,3,10,13H2,(H,24,27).
What are the key properties of [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate?
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate has a molecular weight of 457.90 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate is sourced from PubChem (CID 55562856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).