3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylic acid

C13H11NO4S — CID 83971336

IUPAC3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylic acid
SMILESNc1c(-c2ccc3c(c2)OCCO3)csc1C(=O)O
InChIInChI=1S/C13H11NO4S/c14-11-8(6-19-12(11)13(15)16)7-1-2-9-10(5-7)18-4-3-17-9/h1-2,5-6H,3-4,14H2,(H,15,16)
InChIKeyUSCKHBXXJBQQKK-UHFFFAOYSA-N
MW277.30 g/mol
LogP2.47
Rot. Bonds2

About 3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylic acid

3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylic acid (PubChem CID 83971336) has the molecular formula C13H11NO4S and a molecular weight of 277.30 g/mol. Its IUPAC name is 3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylic acid
PubChem CID83971336
Molecular FormulaC13H11NO4S
Molecular Weight277.30 g/mol
Exact Mass277.04
IUPAC Name3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylic acid
SMILESNc1c(-c2ccc3c(c2)OCCO3)csc1C(=O)O
InChIInChI=1S/C13H11NO4S/c14-11-8(6-19-12(11)13(15)16)7-1-2-9-10(5-7)18-4-3-17-9/h1-2,5-6H,3-4,14H2,(H,15,16)
InChIKeyUSCKHBXXJBQQKK-UHFFFAOYSA-N
XLogP2.47
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiophene-2-carboxylic acid
CID 63798374
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-5-carboxylic acid
CID 94700016
17-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
CID 23636185
20-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene
CID 101436486
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-2-carboxylic acid
CID 79566785
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-fluoroaniline
CID 107602794
2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxylic acid
CID 82089170
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazole-5-carboxylic acid
CID 82295006
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrrole-2-carboxylic acid
CID 79325530
4-amino-3-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2-carboxylic acid
CID 123931312
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenacyloxythiophene-3-carbonitrile
CID 137380537
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrrole-2-carboxylic acid
CID 82089762

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylic acid?
The IUPAC name of 3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylic acid (CID 83971336) is 3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylic acid is Nc1c(-c2ccc3c(c2)OCCO3)csc1C(=O)O.
What is the InChIKey of 3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylic acid?
The InChIKey is USCKHBXXJBQQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4S/c14-11-8(6-19-12(11)13(15)16)7-1-2-9-10(5-7)18-4-3-17-9/h1-2,5-6H,3-4,14H2,(H,15,16).
What are the key properties of 3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylic acid?
3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylic acid has a molecular weight of 277.30 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylic acid is sourced from PubChem (CID 83971336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).