6-nitro-N-[(3S)-oxan-3-yl]thieno[3,2-b]pyridin-7-amine

C12H13N3O3S — CID 86717412

IUPAC6-nitro-N-[(3S)-oxan-3-yl]thieno[3,2-b]pyridin-7-amine
SMILESO=[N+]([O-])c1cnc2ccsc2c1N[C@H]1CCCOC1
InChIInChI=1S/C12H13N3O3S/c16-15(17)10-6-13-9-3-5-19-12(9)11(10)14-8-2-1-4-18-7-8/h3,5-6,8H,1-2,4,7H2,(H,13,14)/t8-/m0/s1
InChIKeyATRBYOBKRCYOLZ-QMMMGPOBSA-N
MW279.32 g/mol
LogP2.80
Rot. Bonds3

About 6-nitro-N-[(3S)-oxan-3-yl]thieno[3,2-b]pyridin-7-amine

6-nitro-N-[(3S)-oxan-3-yl]thieno[3,2-b]pyridin-7-amine (PubChem CID 86717412) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 6-nitro-N-[(3S)-oxan-3-yl]thieno[3,2-b]pyridin-7-amine.

Molecular Properties

Compound Name6-nitro-N-[(3S)-oxan-3-yl]thieno[3,2-b]pyridin-7-amine
PubChem CID86717412
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name6-nitro-N-[(3S)-oxan-3-yl]thieno[3,2-b]pyridin-7-amine
SMILESO=[N+]([O-])c1cnc2ccsc2c1N[C@H]1CCCOC1
InChIInChI=1S/C12H13N3O3S/c16-15(17)10-6-13-9-3-5-19-12(9)11(10)14-8-2-1-4-18-7-8/h3,5-6,8H,1-2,4,7H2,(H,13,14)/t8-/m0/s1
InChIKeyATRBYOBKRCYOLZ-QMMMGPOBSA-N
XLogP2.80
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-nitro-N-[(3S)-oxan-3-yl]thieno[3,2-b]pyridin-7-amine?
The IUPAC name of 6-nitro-N-[(3S)-oxan-3-yl]thieno[3,2-b]pyridin-7-amine (CID 86717412) is 6-nitro-N-[(3S)-oxan-3-yl]thieno[3,2-b]pyridin-7-amine.
What is the SMILES notation for 6-nitro-N-[(3S)-oxan-3-yl]thieno[3,2-b]pyridin-7-amine?
The canonical SMILES for 6-nitro-N-[(3S)-oxan-3-yl]thieno[3,2-b]pyridin-7-amine is O=[N+]([O-])c1cnc2ccsc2c1N[C@H]1CCCOC1.
What is the InChIKey of 6-nitro-N-[(3S)-oxan-3-yl]thieno[3,2-b]pyridin-7-amine?
The InChIKey is ATRBYOBKRCYOLZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13N3O3S/c16-15(17)10-6-13-9-3-5-19-12(9)11(10)14-8-2-1-4-18-7-8/h3,5-6,8H,1-2,4,7H2,(H,13,14)/t8-/m0/s1.
What are the key properties of 6-nitro-N-[(3S)-oxan-3-yl]thieno[3,2-b]pyridin-7-amine?
6-nitro-N-[(3S)-oxan-3-yl]thieno[3,2-b]pyridin-7-amine has a molecular weight of 279.32 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-N-[(3S)-oxan-3-yl]thieno[3,2-b]pyridin-7-amine is sourced from PubChem (CID 86717412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).