[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 3-(thiophene-3-carbonylamino)propanoate

C18H16ClN3O4S — CID 55425089

IUPAC[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 3-(thiophene-3-carbonylamino)propanoate
SMILESCC(OC(=O)CCNC(=O)c1ccsc1)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C18H16ClN3O4S/c1-11(17(24)22-14-3-2-12(9-20)15(19)8-14)26-16(23)4-6-21-18(25)13-5-7-27-10-13/h2-3,5,7-8,10-11H,4,6H2,1H3,(H,21,25)(H,22,24)
InChIKeyNLYNPHNDDXUYIW-UHFFFAOYSA-N
MW405.86 g/mol
LogP2.96
Rot. Bonds7

About [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 3-(thiophene-3-carbonylamino)propanoate

[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 3-(thiophene-3-carbonylamino)propanoate (PubChem CID 55425089) has the molecular formula C18H16ClN3O4S and a molecular weight of 405.86 g/mol. Its IUPAC name is [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 3-(thiophene-3-carbonylamino)propanoate.

Molecular Properties

Compound Name[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 3-(thiophene-3-carbonylamino)propanoate
PubChem CID55425089
Molecular FormulaC18H16ClN3O4S
Molecular Weight405.86 g/mol
Exact Mass405.06
IUPAC Name[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 3-(thiophene-3-carbonylamino)propanoate
SMILESCC(OC(=O)CCNC(=O)c1ccsc1)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C18H16ClN3O4S/c1-11(17(24)22-14-3-2-12(9-20)15(19)8-14)26-16(23)4-6-21-18(25)13-5-7-27-10-13/h2-3,5,7-8,10-11H,4,6H2,1H3,(H,21,25)(H,22,24)
InChIKeyNLYNPHNDDXUYIW-UHFFFAOYSA-N
XLogP2.96
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 3-(thiophene-3-carbonylamino)propanoate with MolForge

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Related Compounds

[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8959386
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 6-acetamidohexanoate
CID 55998131
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827276
[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 8977688
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate
CID 46617467
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
CID 46640717
[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8958353
[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] furan-3-carboxylate
CID 26985754
[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate
CID 8955391
[(2R)-1-anilino-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827234
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8654696
[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8856691

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 3-(thiophene-3-carbonylamino)propanoate?
The IUPAC name of [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 3-(thiophene-3-carbonylamino)propanoate (CID 55425089) is [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 3-(thiophene-3-carbonylamino)propanoate.
What is the SMILES notation for [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 3-(thiophene-3-carbonylamino)propanoate?
The canonical SMILES for [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 3-(thiophene-3-carbonylamino)propanoate is CC(OC(=O)CCNC(=O)c1ccsc1)C(=O)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 3-(thiophene-3-carbonylamino)propanoate?
The InChIKey is NLYNPHNDDXUYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O4S/c1-11(17(24)22-14-3-2-12(9-20)15(19)8-14)26-16(23)4-6-21-18(25)13-5-7-27-10-13/h2-3,5,7-8,10-11H,4,6H2,1H3,(H,21,25)(H,22,24).
What are the key properties of [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 3-(thiophene-3-carbonylamino)propanoate?
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 3-(thiophene-3-carbonylamino)propanoate has a molecular weight of 405.86 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 3-(thiophene-3-carbonylamino)propanoate is sourced from PubChem (CID 55425089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).