2-[2-[2-cyanoethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid

C12H14N2O3S2 — CID 2813123

IUPAC2-[2-[2-cyanoethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESN#CCCN(Cc1cccs1)C(=O)CSCC(=O)O
InChIInChI=1S/C12H14N2O3S2/c13-4-2-5-14(7-10-3-1-6-19-10)11(15)8-18-9-12(16)17/h1,3,6H,2,5,7-9H2,(H,16,17)
InChIKeyPKHYAANOSWAYNI-UHFFFAOYSA-N
MW298.39 g/mol
LogP1.81
Rot. Bonds8

About 2-[2-[2-cyanoethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid

2-[2-[2-cyanoethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 2813123) has the molecular formula C12H14N2O3S2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 2-[2-[2-cyanoethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[2-cyanoethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid
PubChem CID2813123
Molecular FormulaC12H14N2O3S2
Molecular Weight298.39 g/mol
Exact Mass298.04
IUPAC Name2-[2-[2-cyanoethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESN#CCCN(Cc1cccs1)C(=O)CSCC(=O)O
InChIInChI=1S/C12H14N2O3S2/c13-4-2-5-14(7-10-3-1-6-19-10)11(15)8-18-9-12(16)17/h1,3,6H,2,5,7-9H2,(H,16,17)
InChIKeyPKHYAANOSWAYNI-UHFFFAOYSA-N
XLogP1.81
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-cyanoethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[2-cyanoethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid (CID 2813123) is 2-[2-[2-cyanoethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[2-cyanoethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[2-cyanoethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid is N#CCCN(Cc1cccs1)C(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-[2-cyanoethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is PKHYAANOSWAYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S2/c13-4-2-5-14(7-10-3-1-6-19-10)11(15)8-18-9-12(16)17/h1,3,6H,2,5,7-9H2,(H,16,17).
What are the key properties of 2-[2-[2-cyanoethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[2-cyanoethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 298.39 g/mol, XLogP of 1.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-cyanoethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 2813123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).