4-(3-azidopropylamino)-2,3-dihydrothiochromene-4-carboxylic acid

C13H16N4O2S — CID 66189698

IUPAC4-(3-azidopropylamino)-2,3-dihydrothiochromene-4-carboxylic acid
SMILES[N-]=[N+]=NCCCNC1(C(=O)O)CCSc2ccccc21
InChIInChI=1S/C13H16N4O2S/c14-17-16-8-3-7-15-13(12(18)19)6-9-20-11-5-2-1-4-10(11)13/h1-2,4-5,15H,3,6-9H2,(H,18,19)
InChIKeyLGHIVBYTMPGWII-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.75
Rot. Bonds6

About 4-(3-azidopropylamino)-2,3-dihydrothiochromene-4-carboxylic acid

4-(3-azidopropylamino)-2,3-dihydrothiochromene-4-carboxylic acid (PubChem CID 66189698) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 4-(3-azidopropylamino)-2,3-dihydrothiochromene-4-carboxylic acid.

Molecular Properties

Compound Name4-(3-azidopropylamino)-2,3-dihydrothiochromene-4-carboxylic acid
PubChem CID66189698
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name4-(3-azidopropylamino)-2,3-dihydrothiochromene-4-carboxylic acid
SMILES[N-]=[N+]=NCCCNC1(C(=O)O)CCSc2ccccc21
InChIInChI=1S/C13H16N4O2S/c14-17-16-8-3-7-15-13(12(18)19)6-9-20-11-5-2-1-4-10(11)13/h1-2,4-5,15H,3,6-9H2,(H,18,19)
InChIKeyLGHIVBYTMPGWII-UHFFFAOYSA-N
XLogP2.75
TPSA98.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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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Frequently Asked Questions

What is the IUPAC name of 4-(3-azidopropylamino)-2,3-dihydrothiochromene-4-carboxylic acid?
The IUPAC name of 4-(3-azidopropylamino)-2,3-dihydrothiochromene-4-carboxylic acid (CID 66189698) is 4-(3-azidopropylamino)-2,3-dihydrothiochromene-4-carboxylic acid.
What is the SMILES notation for 4-(3-azidopropylamino)-2,3-dihydrothiochromene-4-carboxylic acid?
The canonical SMILES for 4-(3-azidopropylamino)-2,3-dihydrothiochromene-4-carboxylic acid is [N-]=[N+]=NCCCNC1(C(=O)O)CCSc2ccccc21.
What is the InChIKey of 4-(3-azidopropylamino)-2,3-dihydrothiochromene-4-carboxylic acid?
The InChIKey is LGHIVBYTMPGWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c14-17-16-8-3-7-15-13(12(18)19)6-9-20-11-5-2-1-4-10(11)13/h1-2,4-5,15H,3,6-9H2,(H,18,19).
What are the key properties of 4-(3-azidopropylamino)-2,3-dihydrothiochromene-4-carboxylic acid?
4-(3-azidopropylamino)-2,3-dihydrothiochromene-4-carboxylic acid has a molecular weight of 292.36 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-azidopropylamino)-2,3-dihydrothiochromene-4-carboxylic acid is sourced from PubChem (CID 66189698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).