[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate

C18H13N3O3S3 — CID 55522675

IUPAC[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
SMILESN#Cc1ccsc1NC(=O)COC(=O)c1ccccc1SCc1cscn1
InChIInChI=1S/C18H13N3O3S3/c19-7-12-5-6-26-17(12)21-16(22)8-24-18(23)14-3-1-2-4-15(14)27-10-13-9-25-11-20-13/h1-6,9,11H,8,10H2,(H,21,22)
InChIKeyOTVWHBSFBWRUPS-UHFFFAOYSA-N
MW415.52 g/mol
LogP4.16
Rot. Bonds7

About [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate (PubChem CID 55522675) has the molecular formula C18H13N3O3S3 and a molecular weight of 415.52 g/mol. Its IUPAC name is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate.

Molecular Properties

Compound Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
PubChem CID55522675
Molecular FormulaC18H13N3O3S3
Molecular Weight415.52 g/mol
Exact Mass415.01
IUPAC Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
SMILESN#Cc1ccsc1NC(=O)COC(=O)c1ccccc1SCc1cscn1
InChIInChI=1S/C18H13N3O3S3/c19-7-12-5-6-26-17(12)21-16(22)8-24-18(23)14-3-1-2-4-15(14)27-10-13-9-25-11-20-13/h1-6,9,11H,8,10H2,(H,21,22)
InChIKeyOTVWHBSFBWRUPS-UHFFFAOYSA-N
XLogP4.16
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate with MolForge

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Related Compounds

[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 18155250
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 55523255
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 55522233
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 33235826
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 30392570
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 30686042
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 33236343
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate
CID 11924968
[2-(2-methoxyphenyl)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 18155241
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11927035
2-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]sulfanylbenzamide
CID 154836572
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 16607082

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
The IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate (CID 55522675) is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate.
What is the SMILES notation for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
The canonical SMILES for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate is N#Cc1ccsc1NC(=O)COC(=O)c1ccccc1SCc1cscn1.
What is the InChIKey of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
The InChIKey is OTVWHBSFBWRUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3S3/c19-7-12-5-6-26-17(12)21-16(22)8-24-18(23)14-3-1-2-4-15(14)27-10-13-9-25-11-20-13/h1-6,9,11H,8,10H2,(H,21,22).
What are the key properties of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate has a molecular weight of 415.52 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate is sourced from PubChem (CID 55522675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).