4-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]butanoic acid

C11H13N3O3S — CID 43473525

IUPAC4-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]butanoic acid
SMILESN#Cc1ccsc1NC(=O)CNCCCC(=O)O
InChIInChI=1S/C11H13N3O3S/c12-6-8-3-5-18-11(8)14-9(15)7-13-4-1-2-10(16)17/h3,5,13H,1-2,4,7H2,(H,14,15)(H,16,17)
InChIKeyDXWSQAUVUXDICW-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.01
Rot. Bonds7

About 4-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]butanoic acid

4-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]butanoic acid (PubChem CID 43473525) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is 4-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]butanoic acid
PubChem CID43473525
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Name4-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]butanoic acid
SMILESN#Cc1ccsc1NC(=O)CNCCCC(=O)O
InChIInChI=1S/C11H13N3O3S/c12-6-8-3-5-18-11(8)14-9(15)7-13-4-1-2-10(16)17/h3,5,13H,1-2,4,7H2,(H,14,15)(H,16,17)
InChIKeyDXWSQAUVUXDICW-UHFFFAOYSA-N
XLogP1.01
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]acetic acid
CID 43466026
N-(3-cyanothiophen-2-yl)-2-(prop-2-enylamino)acetamide
CID 78908509
3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoic acid
CID 60987126
2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]-2-methylpropanoic acid
CID 65263781
4-[[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]amino]butanoic acid
CID 43473463
3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60838489
2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylamino]acetic acid
CID 43442383
2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]-3-methylbutanoic acid
CID 43468420
2-(4-bromoanilino)-N-(3-cyanothiophen-2-yl)acetamide
CID 17428824
N-(3-cyanothiophen-2-yl)-3,3-dimethylbutanamide
CID 17374418
N-(3-cyanothiophen-2-yl)-3,4-dimethylbenzamide
CID 2137658
4-[(3-cyanothiophen-2-yl)amino]-4-oxo-2-phenylbutanoic acid
CID 45313303

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]butanoic acid?
The IUPAC name of 4-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]butanoic acid (CID 43473525) is 4-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]butanoic acid is N#Cc1ccsc1NC(=O)CNCCCC(=O)O.
What is the InChIKey of 4-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]butanoic acid?
The InChIKey is DXWSQAUVUXDICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c12-6-8-3-5-18-11(8)14-9(15)7-13-4-1-2-10(16)17/h3,5,13H,1-2,4,7H2,(H,14,15)(H,16,17).
What are the key properties of 4-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]butanoic acid?
4-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]butanoic acid has a molecular weight of 267.31 g/mol, XLogP of 1.01, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]butanoic acid is sourced from PubChem (CID 43473525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).