[(6-nitrothieno[3,2-b]pyridin-7-yl)amino] cyclopentanecarboxylate

C13H13N3O4S — CID 140875390

IUPAC[(6-nitrothieno[3,2-b]pyridin-7-yl)amino] cyclopentanecarboxylate
SMILESO=C(ONc1c([N+](=O)[O-])cnc2ccsc12)C1CCCC1
InChIInChI=1S/C13H13N3O4S/c17-13(8-3-1-2-4-8)20-15-11-10(16(18)19)7-14-9-5-6-21-12(9)11/h5-8H,1-4H2,(H,14,15)
InChIKeyDSAANVRFDLKHKX-UHFFFAOYSA-N
MW307.33 g/mol
LogP3.26
Rot. Bonds4

About [(6-nitrothieno[3,2-b]pyridin-7-yl)amino] cyclopentanecarboxylate

[(6-nitrothieno[3,2-b]pyridin-7-yl)amino] cyclopentanecarboxylate (PubChem CID 140875390) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is [(6-nitrothieno[3,2-b]pyridin-7-yl)amino] cyclopentanecarboxylate.

Molecular Properties

Compound Name[(6-nitrothieno[3,2-b]pyridin-7-yl)amino] cyclopentanecarboxylate
PubChem CID140875390
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name[(6-nitrothieno[3,2-b]pyridin-7-yl)amino] cyclopentanecarboxylate
SMILESO=C(ONc1c([N+](=O)[O-])cnc2ccsc12)C1CCCC1
InChIInChI=1S/C13H13N3O4S/c17-13(8-3-1-2-4-8)20-15-11-10(16(18)19)7-14-9-5-6-21-12(9)11/h5-8H,1-4H2,(H,14,15)
InChIKeyDSAANVRFDLKHKX-UHFFFAOYSA-N
XLogP3.26
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-nitrothieno[3,2-b]pyridin-7-yl)amino] cyclopentanecarboxylate?
The IUPAC name of [(6-nitrothieno[3,2-b]pyridin-7-yl)amino] cyclopentanecarboxylate (CID 140875390) is [(6-nitrothieno[3,2-b]pyridin-7-yl)amino] cyclopentanecarboxylate.
What is the SMILES notation for [(6-nitrothieno[3,2-b]pyridin-7-yl)amino] cyclopentanecarboxylate?
The canonical SMILES for [(6-nitrothieno[3,2-b]pyridin-7-yl)amino] cyclopentanecarboxylate is O=C(ONc1c([N+](=O)[O-])cnc2ccsc12)C1CCCC1.
What is the InChIKey of [(6-nitrothieno[3,2-b]pyridin-7-yl)amino] cyclopentanecarboxylate?
The InChIKey is DSAANVRFDLKHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c17-13(8-3-1-2-4-8)20-15-11-10(16(18)19)7-14-9-5-6-21-12(9)11/h5-8H,1-4H2,(H,14,15).
What are the key properties of [(6-nitrothieno[3,2-b]pyridin-7-yl)amino] cyclopentanecarboxylate?
[(6-nitrothieno[3,2-b]pyridin-7-yl)amino] cyclopentanecarboxylate has a molecular weight of 307.33 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6-nitrothieno[3,2-b]pyridin-7-yl)amino] cyclopentanecarboxylate is sourced from PubChem (CID 140875390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).