1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-3-ethylpyrrolidine-3-carboxylic acid

C14H17N3O3S — CID 63148712

IUPAC1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(CC(=O)Nc2sccc2C#N)C1
InChIInChI=1S/C14H17N3O3S/c1-2-14(13(19)20)4-5-17(9-14)8-11(18)16-12-10(7-15)3-6-21-12/h3,6H,2,4-5,8-9H2,1H3,(H,16,18)(H,19,20)
InChIKeyJGYIALIIMSQSTH-UHFFFAOYSA-N
MW307.38 g/mol
LogP1.74
Rot. Bonds5

About 1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-3-ethylpyrrolidine-3-carboxylic acid

1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-3-ethylpyrrolidine-3-carboxylic acid (PubChem CID 63148712) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-3-ethylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-3-ethylpyrrolidine-3-carboxylic acid
PubChem CID63148712
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(CC(=O)Nc2sccc2C#N)C1
InChIInChI=1S/C14H17N3O3S/c1-2-14(13(19)20)4-5-17(9-14)8-11(18)16-12-10(7-15)3-6-21-12/h3,6H,2,4-5,8-9H2,1H3,(H,16,18)(H,19,20)
InChIKeyJGYIALIIMSQSTH-UHFFFAOYSA-N
XLogP1.74
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-3-ethylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-3-ethylpyrrolidine-3-carboxylic acid (CID 63148712) is 1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-3-ethylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-3-ethylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-3-ethylpyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(CC(=O)Nc2sccc2C#N)C1.
What is the InChIKey of 1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-3-ethylpyrrolidine-3-carboxylic acid?
The InChIKey is JGYIALIIMSQSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-2-14(13(19)20)4-5-17(9-14)8-11(18)16-12-10(7-15)3-6-21-12/h3,6H,2,4-5,8-9H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-3-ethylpyrrolidine-3-carboxylic acid?
1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-3-ethylpyrrolidine-3-carboxylic acid has a molecular weight of 307.38 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-3-ethylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63148712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).