2-[methyl(6-thiophen-2-ylhex-1-en-5-yn-2-yl)amino]-2-oxoacetic acid

C13H13NO3S — CID 118312490

IUPAC2-[methyl(6-thiophen-2-ylhex-1-en-5-yn-2-yl)amino]-2-oxoacetic acid
SMILESC=C(CCC#Cc1cccs1)N(C)C(=O)C(=O)O
InChIInChI=1S/C13H13NO3S/c1-10(14(2)12(15)13(16)17)6-3-4-7-11-8-5-9-18-11/h5,8-9H,1,3,6H2,2H3,(H,16,17)
InChIKeyBCPKYUIJXMFUBE-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.94
Rot. Bonds3

About 2-[methyl(6-thiophen-2-ylhex-1-en-5-yn-2-yl)amino]-2-oxoacetic acid

2-[methyl(6-thiophen-2-ylhex-1-en-5-yn-2-yl)amino]-2-oxoacetic acid (PubChem CID 118312490) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-[methyl(6-thiophen-2-ylhex-1-en-5-yn-2-yl)amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[methyl(6-thiophen-2-ylhex-1-en-5-yn-2-yl)amino]-2-oxoacetic acid
PubChem CID118312490
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name2-[methyl(6-thiophen-2-ylhex-1-en-5-yn-2-yl)amino]-2-oxoacetic acid
SMILESC=C(CCC#Cc1cccs1)N(C)C(=O)C(=O)O
InChIInChI=1S/C13H13NO3S/c1-10(14(2)12(15)13(16)17)6-3-4-7-11-8-5-9-18-11/h5,8-9H,1,3,6H2,2H3,(H,16,17)
InChIKeyBCPKYUIJXMFUBE-UHFFFAOYSA-N
XLogP1.94
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.94
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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Related Compounds

2-(Tert-butyl(5-(thiophen-2-yl)pent-4-ynyl)amino)-2-oxoacetic acid
CID 58124793
2-(Tert-butyl(2-(3-(thiophen-2-yl)prop-2-ynylthio)ethyl)amino)-2-oxoacetic acid
CID 58124809
Ethyl 2-(tert-butyl(5-(thiophen-2-yl)pent-4-ynyl)amino)-2-oxoacetate
CID 58124830
2-[Methyl-(2-methyl-6-thiophen-2-ylhex-5-yn-2-yl)amino]-2-oxoacetic acid
CID 58124853
2-(Tert-butyl(4-(thiophen-2-yl)but-3-ynyl)amino)-2-oxoacetic acid
CID 58124911
2-[Tert-butyl-[3-(3-thiophen-2-ylprop-2-ynoxy)propyl]amino]-2-oxoacetic acid
CID 58124949
2-[Tert-butyl(3-thiophen-2-ylpropyl)amino]-2-oxoacetic acid
CID 70791155
2,2-Dimethyl-3-(4-thiophen-2-ylbut-3-ynyl)-1,3-oxazolidine-4,5-dione
CID 70795504
Ethane;ethyl 2-[tert-butyl(5-thiophen-2-ylpent-4-ynyl)amino]-2-oxoacetate
CID 144127999
2-[Acetyl(thiophen-2-ylmethyl)amino]acetic acid
CID 39243240
2-[Methyl-[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]acetic acid
CID 43239816
2-[Methyl(thiophen-2-ylmethyl)amino]-2-oxoacetic acid
CID 43527842

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(6-thiophen-2-ylhex-1-en-5-yn-2-yl)amino]-2-oxoacetic acid?
The IUPAC name of 2-[methyl(6-thiophen-2-ylhex-1-en-5-yn-2-yl)amino]-2-oxoacetic acid (CID 118312490) is 2-[methyl(6-thiophen-2-ylhex-1-en-5-yn-2-yl)amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[methyl(6-thiophen-2-ylhex-1-en-5-yn-2-yl)amino]-2-oxoacetic acid?
The canonical SMILES for 2-[methyl(6-thiophen-2-ylhex-1-en-5-yn-2-yl)amino]-2-oxoacetic acid is C=C(CCC#Cc1cccs1)N(C)C(=O)C(=O)O.
What is the InChIKey of 2-[methyl(6-thiophen-2-ylhex-1-en-5-yn-2-yl)amino]-2-oxoacetic acid?
The InChIKey is BCPKYUIJXMFUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-10(14(2)12(15)13(16)17)6-3-4-7-11-8-5-9-18-11/h5,8-9H,1,3,6H2,2H3,(H,16,17).
What are the key properties of 2-[methyl(6-thiophen-2-ylhex-1-en-5-yn-2-yl)amino]-2-oxoacetic acid?
2-[methyl(6-thiophen-2-ylhex-1-en-5-yn-2-yl)amino]-2-oxoacetic acid has a molecular weight of 263.32 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(6-thiophen-2-ylhex-1-en-5-yn-2-yl)amino]-2-oxoacetic acid is sourced from PubChem (CID 118312490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).