2-[methyl-(2-methyl-6-thiophen-2-ylhex-5-yn-2-yl)amino]-2-oxoacetic acid

C14H17NO3S — CID 58124853

IUPAC2-[methyl-(2-methyl-6-thiophen-2-ylhex-5-yn-2-yl)amino]-2-oxoacetic acid
SMILESCN(C(=O)C(=O)O)C(C)(C)CCC#Cc1cccs1
InChIInChI=1S/C14H17NO3S/c1-14(2,15(3)12(16)13(17)18)9-5-4-7-11-8-6-10-19-11/h6,8,10H,5,9H2,1-3H3,(H,17,18)
InChIKeyQQPVQQREXXTQTJ-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.20
Rot. Bonds3

About 2-[methyl-(2-methyl-6-thiophen-2-ylhex-5-yn-2-yl)amino]-2-oxoacetic acid

2-[methyl-(2-methyl-6-thiophen-2-ylhex-5-yn-2-yl)amino]-2-oxoacetic acid (PubChem CID 58124853) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-[methyl-(2-methyl-6-thiophen-2-ylhex-5-yn-2-yl)amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[methyl-(2-methyl-6-thiophen-2-ylhex-5-yn-2-yl)amino]-2-oxoacetic acid
PubChem CID58124853
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name2-[methyl-(2-methyl-6-thiophen-2-ylhex-5-yn-2-yl)amino]-2-oxoacetic acid
SMILESCN(C(=O)C(=O)O)C(C)(C)CCC#Cc1cccs1
InChIInChI=1S/C14H17NO3S/c1-14(2,15(3)12(16)13(17)18)9-5-4-7-11-8-6-10-19-11/h6,8,10H,5,9H2,1-3H3,(H,17,18)
InChIKeyQQPVQQREXXTQTJ-UHFFFAOYSA-N
XLogP2.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(2-methyl-6-thiophen-2-ylhex-5-yn-2-yl)amino]-2-oxoacetic acid?
The IUPAC name of 2-[methyl-(2-methyl-6-thiophen-2-ylhex-5-yn-2-yl)amino]-2-oxoacetic acid (CID 58124853) is 2-[methyl-(2-methyl-6-thiophen-2-ylhex-5-yn-2-yl)amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[methyl-(2-methyl-6-thiophen-2-ylhex-5-yn-2-yl)amino]-2-oxoacetic acid?
The canonical SMILES for 2-[methyl-(2-methyl-6-thiophen-2-ylhex-5-yn-2-yl)amino]-2-oxoacetic acid is CN(C(=O)C(=O)O)C(C)(C)CCC#Cc1cccs1.
What is the InChIKey of 2-[methyl-(2-methyl-6-thiophen-2-ylhex-5-yn-2-yl)amino]-2-oxoacetic acid?
The InChIKey is QQPVQQREXXTQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-14(2,15(3)12(16)13(17)18)9-5-4-7-11-8-6-10-19-11/h6,8,10H,5,9H2,1-3H3,(H,17,18).
What are the key properties of 2-[methyl-(2-methyl-6-thiophen-2-ylhex-5-yn-2-yl)amino]-2-oxoacetic acid?
2-[methyl-(2-methyl-6-thiophen-2-ylhex-5-yn-2-yl)amino]-2-oxoacetic acid has a molecular weight of 279.36 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(2-methyl-6-thiophen-2-ylhex-5-yn-2-yl)amino]-2-oxoacetic acid is sourced from PubChem (CID 58124853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).