4-azido-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxylic acid

C12H9N3O3S — CID 131984041

IUPAC4-azido-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxylic acid
SMILES[N-]=[N+]=NC1CCOc2cc3sc(C(=O)O)cc3cc21
InChIInChI=1S/C12H9N3O3S/c13-15-14-8-1-2-18-9-5-10-6(3-7(8)9)4-11(19-10)12(16)17/h3-5,8H,1-2H2,(H,16,17)
InChIKeyMPNNUHOUJRFIAL-UHFFFAOYSA-N
MW275.29 g/mol
LogP3.73
Rot. Bonds2

About 4-azido-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxylic acid

4-azido-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxylic acid (PubChem CID 131984041) has the molecular formula C12H9N3O3S and a molecular weight of 275.29 g/mol. Its IUPAC name is 4-azido-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxylic acid.

Molecular Properties

Compound Name4-azido-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxylic acid
PubChem CID131984041
Molecular FormulaC12H9N3O3S
Molecular Weight275.29 g/mol
Exact Mass275.04
IUPAC Name4-azido-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxylic acid
SMILES[N-]=[N+]=NC1CCOc2cc3sc(C(=O)O)cc3cc21
InChIInChI=1S/C12H9N3O3S/c13-15-14-8-1-2-18-9-5-10-6(3-7(8)9)4-11(19-10)12(16)17/h3-5,8H,1-2H2,(H,16,17)
InChIKeyMPNNUHOUJRFIAL-UHFFFAOYSA-N
XLogP3.73
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze 4-azido-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methylsulfonyl-2,3,4,5-tetrahydrothieno[3,2-h][1]benzoxepine-8-carboxylic acid
CID 131984152
4-cyano-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxylic acid;methyl 4-cyano-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxylate
CID 158109994
thieno[2,3-f][1,3]benzodioxole-6-carboxylic acid
CID 10922084
thieno[2,3-f][1]benzothiole-2,6-dicarboxylic acid
CID 139034065
(3S)-3-azidooxolan-2-one
CID 11469084
6-methyl-1-benzothiophene-2-carboxylic acid
CID 12813850
N-[2-chloro-6-(3,4-dichlorophenoxy)-4-pyridinyl]-4-methylsulfonyl-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxamide
CID 131983998
methyl 4-(2,3-dihydrothieno[2,3-g][1,4]benzodioxin-7-yl)-4-oxobutanoate
CID 154981009
5-(oxolane-3-carbonylamino)-1-benzothiophene-2-carboxylic acid
CID 119223152
6-fluoro-1-benzothiophene-2-carbonyl azide
CID 81105011
6-ethyl-5-hydroxy-1-benzothiophene-2-carboxylic acid
CID 131482228
5-isocyano-1-benzothiophene-2-carboxylic acid
CID 18713794

Frequently Asked Questions

What is the IUPAC name of 4-azido-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxylic acid?
The IUPAC name of 4-azido-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxylic acid (CID 131984041) is 4-azido-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxylic acid.
What is the SMILES notation for 4-azido-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxylic acid?
The canonical SMILES for 4-azido-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxylic acid is [N-]=[N+]=NC1CCOc2cc3sc(C(=O)O)cc3cc21.
What is the InChIKey of 4-azido-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxylic acid?
The InChIKey is MPNNUHOUJRFIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O3S/c13-15-14-8-1-2-18-9-5-10-6(3-7(8)9)4-11(19-10)12(16)17/h3-5,8H,1-2H2,(H,16,17).
What are the key properties of 4-azido-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxylic acid?
4-azido-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxylic acid has a molecular weight of 275.29 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-3,4-dihydro-2H-thieno[3,2-g]chromene-7-carboxylic acid is sourced from PubChem (CID 131984041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).