2-[[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]amino]pentanoic acid

C14H19N3O3S — CID 43631857

IUPAC2-[[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]amino]pentanoic acid
SMILESCCCC(NCC(=O)Nc1sc(C)c(C)c1C#N)C(=O)O
InChIInChI=1S/C14H19N3O3S/c1-4-5-11(14(19)20)16-7-12(18)17-13-10(6-15)8(2)9(3)21-13/h11,16H,4-5,7H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyHKOKHGUSWOSXQG-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.02
Rot. Bonds7

About 2-[[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]amino]pentanoic acid

2-[[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]amino]pentanoic acid (PubChem CID 43631857) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-[[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]amino]pentanoic acid.

Molecular Properties

Compound Name2-[[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]amino]pentanoic acid
PubChem CID43631857
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name2-[[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]amino]pentanoic acid
SMILESCCCC(NCC(=O)Nc1sc(C)c(C)c1C#N)C(=O)O
InChIInChI=1S/C14H19N3O3S/c1-4-5-11(14(19)20)16-7-12(18)17-13-10(6-15)8(2)9(3)21-13/h11,16H,4-5,7H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyHKOKHGUSWOSXQG-UHFFFAOYSA-N
XLogP2.02
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]amino]pentanoic acid?
The IUPAC name of 2-[[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]amino]pentanoic acid (CID 43631857) is 2-[[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]amino]pentanoic acid.
What is the SMILES notation for 2-[[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]amino]pentanoic acid?
The canonical SMILES for 2-[[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]amino]pentanoic acid is CCCC(NCC(=O)Nc1sc(C)c(C)c1C#N)C(=O)O.
What is the InChIKey of 2-[[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]amino]pentanoic acid?
The InChIKey is HKOKHGUSWOSXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-4-5-11(14(19)20)16-7-12(18)17-13-10(6-15)8(2)9(3)21-13/h11,16H,4-5,7H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]amino]pentanoic acid?
2-[[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]amino]pentanoic acid has a molecular weight of 309.39 g/mol, XLogP of 2.02, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]amino]pentanoic acid is sourced from PubChem (CID 43631857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).