[4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl] methanesulfonate

C14H17N3O5S2 — CID 86717429

IUPAC[4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl] methanesulfonate
SMILESCS(=O)(=O)OC1CCC(Nc2c([N+](=O)[O-])cnc3ccsc23)CC1
InChIInChI=1S/C14H17N3O5S2/c1-24(20,21)22-10-4-2-9(3-5-10)16-13-12(17(18)19)8-15-11-6-7-23-14(11)13/h6-10H,2-5H2,1H3,(H,15,16)
InChIKeyLMUPMWCJYCGBLL-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.90
Rot. Bonds5

About [4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl] methanesulfonate

[4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl] methanesulfonate (PubChem CID 86717429) has the molecular formula C14H17N3O5S2 and a molecular weight of 371.44 g/mol. Its IUPAC name is [4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl] methanesulfonate.

Molecular Properties

Compound Name[4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl] methanesulfonate
PubChem CID86717429
Molecular FormulaC14H17N3O5S2
Molecular Weight371.44 g/mol
Exact Mass371.06
IUPAC Name[4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl] methanesulfonate
SMILESCS(=O)(=O)OC1CCC(Nc2c([N+](=O)[O-])cnc3ccsc23)CC1
InChIInChI=1S/C14H17N3O5S2/c1-24(20,21)22-10-4-2-9(3-5-10)16-13-12(17(18)19)8-15-11-6-7-23-14(11)13/h6-10H,2-5H2,1H3,(H,15,16)
InChIKeyLMUPMWCJYCGBLL-UHFFFAOYSA-N
XLogP2.90
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl] methanesulfonate?
The IUPAC name of [4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl] methanesulfonate (CID 86717429) is [4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl] methanesulfonate.
What is the SMILES notation for [4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl] methanesulfonate?
The canonical SMILES for [4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl] methanesulfonate is CS(=O)(=O)OC1CCC(Nc2c([N+](=O)[O-])cnc3ccsc23)CC1.
What is the InChIKey of [4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl] methanesulfonate?
The InChIKey is LMUPMWCJYCGBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O5S2/c1-24(20,21)22-10-4-2-9(3-5-10)16-13-12(17(18)19)8-15-11-6-7-23-14(11)13/h6-10H,2-5H2,1H3,(H,15,16).
What are the key properties of [4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl] methanesulfonate?
[4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl] methanesulfonate has a molecular weight of 371.44 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl] methanesulfonate is sourced from PubChem (CID 86717429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).