2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-2-thiophen-2-ylacetic acid

C12H15N3O3S — CID 113278919

IUPAC2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-2-thiophen-2-ylacetic acid
SMILESCCN(CCC#N)C(=O)NC(C(=O)O)c1cccs1
InChIInChI=1S/C12H15N3O3S/c1-2-15(7-4-6-13)12(18)14-10(11(16)17)9-5-3-8-19-9/h3,5,8,10H,2,4,7H2,1H3,(H,14,18)(H,16,17)
InChIKeyOCNBNXMLPZIJCD-UHFFFAOYSA-N
MW281.34 g/mol
LogP1.82
Rot. Bonds6

About 2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-2-thiophen-2-ylacetic acid

2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-2-thiophen-2-ylacetic acid (PubChem CID 113278919) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-2-thiophen-2-ylacetic acid
PubChem CID113278919
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-2-thiophen-2-ylacetic acid
SMILESCCN(CCC#N)C(=O)NC(C(=O)O)c1cccs1
InChIInChI=1S/C12H15N3O3S/c1-2-15(7-4-6-13)12(18)14-10(11(16)17)9-5-3-8-19-9/h3,5,8,10H,2,4,7H2,1H3,(H,14,18)(H,16,17)
InChIKeyOCNBNXMLPZIJCD-UHFFFAOYSA-N
XLogP1.82
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[ethyl(propyl)carbamoyl]amino]-2-thiophen-2-ylacetic acid
CID 113278882
2-[[2-hydroxyethyl(methyl)carbamoyl]amino]-2-thiophen-2-ylacetic acid
CID 115285276
2-[[methyl(pentan-3-yl)carbamoyl]amino]-2-thiophen-2-ylacetic acid
CID 115285250
2-[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]-2-thiophen-2-ylacetic acid
CID 103339786
2-[[cyclohexyl(ethyl)carbamoyl]amino]-2-thiophen-2-ylacetic acid
CID 115285149
2-[[2-cyanoethyl(ethyl)carbamoyl]amino]pentanoic acid
CID 54988162
1,1-diethyl-3-(2-methyl-1-thiophen-2-ylpropyl)urea
CID 115575874
2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-4-hydroxybutanoic acid
CID 54988556
2-(ethoxycarbonylamino)-2-thiophen-2-ylacetic acid
CID 115284231
2-acetamido-2-thiophen-2-ylacetic acid;methane
CID 21485358
3-[ethyl(1-thiophen-2-ylpropylcarbamoyl)amino]-2-methylpropanoic acid
CID 62853749
2-[[(2R)-2-aminobutanoyl]amino]-2-thiophen-2-ylacetic acid
CID 115284834

Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-2-thiophen-2-ylacetic acid?
The IUPAC name of 2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-2-thiophen-2-ylacetic acid (CID 113278919) is 2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-2-thiophen-2-ylacetic acid.
What is the SMILES notation for 2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-2-thiophen-2-ylacetic acid?
The canonical SMILES for 2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-2-thiophen-2-ylacetic acid is CCN(CCC#N)C(=O)NC(C(=O)O)c1cccs1.
What is the InChIKey of 2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-2-thiophen-2-ylacetic acid?
The InChIKey is OCNBNXMLPZIJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-2-15(7-4-6-13)12(18)14-10(11(16)17)9-5-3-8-19-9/h3,5,8,10H,2,4,7H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-2-thiophen-2-ylacetic acid?
2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-2-thiophen-2-ylacetic acid has a molecular weight of 281.34 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 113278919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).