[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(pyrrolidin-1-ium-1-ylmethyl)benzoate

C19H20N3O3S+ — CID 9473621

IUPAC[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(pyrrolidin-1-ium-1-ylmethyl)benzoate
SMILESN#Cc1ccsc1NC(=O)COC(=O)c1ccc(C[NH+]2CCCC2)cc1
InChIInChI=1S/C19H19N3O3S/c20-11-16-7-10-26-18(16)21-17(23)13-25-19(24)15-5-3-14(4-6-15)12-22-8-1-2-9-22/h3-7,10H,1-2,8-9,12-13H2,(H,21,23)/p+1
InChIKeyZPJJGDAWILIWDR-UHFFFAOYSA-O
MW370.45 g/mol
LogP1.59
Rot. Bonds6

About [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(pyrrolidin-1-ium-1-ylmethyl)benzoate

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(pyrrolidin-1-ium-1-ylmethyl)benzoate (PubChem CID 9473621) has the molecular formula C19H20N3O3S+ and a molecular weight of 370.45 g/mol. Its IUPAC name is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(pyrrolidin-1-ium-1-ylmethyl)benzoate.

Molecular Properties

Compound Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(pyrrolidin-1-ium-1-ylmethyl)benzoate
PubChem CID9473621
Molecular FormulaC19H20N3O3S+
Molecular Weight370.45 g/mol
Exact Mass370.12
IUPAC Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(pyrrolidin-1-ium-1-ylmethyl)benzoate
SMILESN#Cc1ccsc1NC(=O)COC(=O)c1ccc(C[NH+]2CCCC2)cc1
InChIInChI=1S/C19H19N3O3S/c20-11-16-7-10-26-18(16)21-17(23)13-25-19(24)15-5-3-14(4-6-15)12-22-8-1-2-9-22/h3-7,10H,1-2,8-9,12-13H2,(H,21,23)/p+1
InChIKeyZPJJGDAWILIWDR-UHFFFAOYSA-O
XLogP1.59
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 16524911
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate
CID 25429655
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] cyclopropanecarboxylate
CID 3912539
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 8875978
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 4853662
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3,5-dichloro-4-methoxybenzoate
CID 9125784
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)propanoate
CID 8552867
N-(3-cyanothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112605028
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 16500941
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11927035
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-chloropyridine-2-carboxylate
CID 8904958
N-(3-cyanothiophen-2-yl)-4-ethylbenzamide
CID 8914983

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(pyrrolidin-1-ium-1-ylmethyl)benzoate?
The IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(pyrrolidin-1-ium-1-ylmethyl)benzoate (CID 9473621) is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(pyrrolidin-1-ium-1-ylmethyl)benzoate.
What is the SMILES notation for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(pyrrolidin-1-ium-1-ylmethyl)benzoate?
The canonical SMILES for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(pyrrolidin-1-ium-1-ylmethyl)benzoate is N#Cc1ccsc1NC(=O)COC(=O)c1ccc(C[NH+]2CCCC2)cc1.
What is the InChIKey of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(pyrrolidin-1-ium-1-ylmethyl)benzoate?
The InChIKey is ZPJJGDAWILIWDR-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19N3O3S/c20-11-16-7-10-26-18(16)21-17(23)13-25-19(24)15-5-3-14(4-6-15)12-22-8-1-2-9-22/h3-7,10H,1-2,8-9,12-13H2,(H,21,23)/p+1.
What are the key properties of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(pyrrolidin-1-ium-1-ylmethyl)benzoate?
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(pyrrolidin-1-ium-1-ylmethyl)benzoate has a molecular weight of 370.45 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(pyrrolidin-1-ium-1-ylmethyl)benzoate is sourced from PubChem (CID 9473621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).