2-(but-3-yn-2-ylcarbamoylamino)-2-thiophen-2-ylacetic acid

C11H12N2O3S — CID 114418385

IUPAC2-(but-3-yn-2-ylcarbamoylamino)-2-thiophen-2-ylacetic acid
SMILESC#CC(C)NC(=O)NC(C(=O)O)c1cccs1
InChIInChI=1S/C11H12N2O3S/c1-3-7(2)12-11(16)13-9(10(14)15)8-5-4-6-17-8/h1,4-7,9H,2H3,(H,14,15)(H2,12,13,16)
InChIKeyPTZLBCRUGKFEBL-UHFFFAOYSA-N
MW252.30 g/mol
LogP1.19
Rot. Bonds4

About 2-(but-3-yn-2-ylcarbamoylamino)-2-thiophen-2-ylacetic acid

2-(but-3-yn-2-ylcarbamoylamino)-2-thiophen-2-ylacetic acid (PubChem CID 114418385) has the molecular formula C11H12N2O3S and a molecular weight of 252.30 g/mol. Its IUPAC name is 2-(but-3-yn-2-ylcarbamoylamino)-2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name2-(but-3-yn-2-ylcarbamoylamino)-2-thiophen-2-ylacetic acid
PubChem CID114418385
Molecular FormulaC11H12N2O3S
Molecular Weight252.30 g/mol
Exact Mass252.06
IUPAC Name2-(but-3-yn-2-ylcarbamoylamino)-2-thiophen-2-ylacetic acid
SMILESC#CC(C)NC(=O)NC(C(=O)O)c1cccs1
InChIInChI=1S/C11H12N2O3S/c1-3-7(2)12-11(16)13-9(10(14)15)8-5-4-6-17-8/h1,4-7,9H,2H3,(H,14,15)(H2,12,13,16)
InChIKeyPTZLBCRUGKFEBL-UHFFFAOYSA-N
XLogP1.19
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-methylhexan-2-ylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 115285557
2-(dimethylaminocarbamoylamino)-2-thiophen-2-ylacetic acid
CID 54530029
2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-2-thiophen-2-ylacetic acid
CID 115285363
2-acetamido-2-thiophen-2-ylacetic acid;methane
CID 21485358
2-thiophen-2-yl-2-(2,4,4-trimethylpentan-2-ylcarbamoylamino)acetic acid
CID 115285428
2-[(3-amino-2-methylbutanoyl)amino]-2-thiophen-2-ylacetic acid
CID 113416393
2-(benzylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 115285112
2-(pentylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 113278870
(2R)-2-(oxamoylamino)-2-thiophen-2-ylacetic acid
CID 70554703
2-[(4-methylcyclohexyl)carbamoylamino]-2-thiophen-2-ylacetic acid
CID 104963495
1,3-bis(2-methyl-1-thiophen-2-ylpropyl)urea
CID 47023834
2-[(2,4-dimethylcyclohexyl)carbamoylamino]-2-thiophen-2-ylacetic acid
CID 115285564

Frequently Asked Questions

What is the IUPAC name of 2-(but-3-yn-2-ylcarbamoylamino)-2-thiophen-2-ylacetic acid?
The IUPAC name of 2-(but-3-yn-2-ylcarbamoylamino)-2-thiophen-2-ylacetic acid (CID 114418385) is 2-(but-3-yn-2-ylcarbamoylamino)-2-thiophen-2-ylacetic acid.
What is the SMILES notation for 2-(but-3-yn-2-ylcarbamoylamino)-2-thiophen-2-ylacetic acid?
The canonical SMILES for 2-(but-3-yn-2-ylcarbamoylamino)-2-thiophen-2-ylacetic acid is C#CC(C)NC(=O)NC(C(=O)O)c1cccs1.
What is the InChIKey of 2-(but-3-yn-2-ylcarbamoylamino)-2-thiophen-2-ylacetic acid?
The InChIKey is PTZLBCRUGKFEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c1-3-7(2)12-11(16)13-9(10(14)15)8-5-4-6-17-8/h1,4-7,9H,2H3,(H,14,15)(H2,12,13,16).
What are the key properties of 2-(but-3-yn-2-ylcarbamoylamino)-2-thiophen-2-ylacetic acid?
2-(but-3-yn-2-ylcarbamoylamino)-2-thiophen-2-ylacetic acid has a molecular weight of 252.30 g/mol, XLogP of 1.19, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(but-3-yn-2-ylcarbamoylamino)-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 114418385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).