2-[4-(4-azido-1,2-dihydroxybutyl)thiophen-2-yl]acetic acid

C10H13N3O4S — CID 171879317

IUPAC2-[4-(4-azido-1,2-dihydroxybutyl)thiophen-2-yl]acetic acid
SMILES[N-]=[N+]=NCCC(O)C(O)c1csc(CC(=O)O)c1
InChIInChI=1S/C10H13N3O4S/c11-13-12-2-1-8(14)10(17)6-3-7(18-5-6)4-9(15)16/h3,5,8,10,14,17H,1-2,4H2,(H,15,16)
InChIKeyVBEIJGHAJWINQZ-UHFFFAOYSA-N
MW271.30 g/mol
LogP1.47
Rot. Bonds7

About 2-[4-(4-azido-1,2-dihydroxybutyl)thiophen-2-yl]acetic acid

2-[4-(4-azido-1,2-dihydroxybutyl)thiophen-2-yl]acetic acid (PubChem CID 171879317) has the molecular formula C10H13N3O4S and a molecular weight of 271.30 g/mol. Its IUPAC name is 2-[4-(4-azido-1,2-dihydroxybutyl)thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-azido-1,2-dihydroxybutyl)thiophen-2-yl]acetic acid
PubChem CID171879317
Molecular FormulaC10H13N3O4S
Molecular Weight271.30 g/mol
Exact Mass271.06
IUPAC Name2-[4-(4-azido-1,2-dihydroxybutyl)thiophen-2-yl]acetic acid
SMILES[N-]=[N+]=NCCC(O)C(O)c1csc(CC(=O)O)c1
InChIInChI=1S/C10H13N3O4S/c11-13-12-2-1-8(14)10(17)6-3-7(18-5-6)4-9(15)16/h3,5,8,10,14,17H,1-2,4H2,(H,15,16)
InChIKeyVBEIJGHAJWINQZ-UHFFFAOYSA-N
XLogP1.47
TPSA126.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3-bromo-1,2-dihydroxypropyl)thiophen-2-yl]acetic acid
CID 171859834
2-amino-5-(4-azido-1,2-dihydroxybutyl)benzoic acid
CID 171879916
4-[4-(4-azido-1,2-dihydroxybutyl)phenyl]-4-oxobutanoic acid
CID 171880417
5-(4-azido-1,2-dihydroxybutyl)-1-benzofuran-2-carboxylic acid
CID 171880277
5-(4-azido-1,2-dihydroxybutyl)-3-methylpyridine-2-carboxylic acid
CID 171879921
4-azido-1-(4-chloro-3,5-difluorophenyl)butane-1,2-diol
CID 171879291
4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzoic acid
CID 171880076
1-[5-(4-azido-1,2-dihydroxybutyl)-3-pyridinyl]ethanone
CID 171879579
4-azido-1-(4-sulfanylphenyl)butane-1,2-diol
CID 171878886
4-azido-1-[3-fluoro-5-(hydroxymethyl)phenyl]butane-1,2-diol
CID 171879385
methyl 2-[3-(4-azido-1,2-dihydroxybutyl)phenyl]acetate
CID 171880034
1-[2-amino-5-(4-azido-1,2-dihydroxybutyl)phenyl]ethanone
CID 171879950

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-azido-1,2-dihydroxybutyl)thiophen-2-yl]acetic acid?
The IUPAC name of 2-[4-(4-azido-1,2-dihydroxybutyl)thiophen-2-yl]acetic acid (CID 171879317) is 2-[4-(4-azido-1,2-dihydroxybutyl)thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-azido-1,2-dihydroxybutyl)thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[4-(4-azido-1,2-dihydroxybutyl)thiophen-2-yl]acetic acid is [N-]=[N+]=NCCC(O)C(O)c1csc(CC(=O)O)c1.
What is the InChIKey of 2-[4-(4-azido-1,2-dihydroxybutyl)thiophen-2-yl]acetic acid?
The InChIKey is VBEIJGHAJWINQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4S/c11-13-12-2-1-8(14)10(17)6-3-7(18-5-6)4-9(15)16/h3,5,8,10,14,17H,1-2,4H2,(H,15,16).
What are the key properties of 2-[4-(4-azido-1,2-dihydroxybutyl)thiophen-2-yl]acetic acid?
2-[4-(4-azido-1,2-dihydroxybutyl)thiophen-2-yl]acetic acid has a molecular weight of 271.30 g/mol, XLogP of 1.47, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-azido-1,2-dihydroxybutyl)thiophen-2-yl]acetic acid is sourced from PubChem (CID 171879317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).