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

C15H19N3O5S2 — CID 86717415

IUPAC[4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CCC(Nc2c([N+](=O)[O-])cnc3ccsc23)CC1
InChIInChI=1S/C15H19N3O5S2/c1-25(21,22)23-9-10-2-4-11(5-3-10)17-14-13(18(19)20)8-16-12-6-7-24-15(12)14/h6-8,10-11H,2-5,9H2,1H3,(H,16,17)
InChIKeyDQGHYPRWTJXVAH-UHFFFAOYSA-N
MW385.47 g/mol
LogP3.15
Rot. Bonds6

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

[4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl]methyl methanesulfonate (PubChem CID 86717415) has the molecular formula C15H19N3O5S2 and a molecular weight of 385.47 g/mol. Its IUPAC name is [4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl]methyl methanesulfonate.

Molecular Properties

Compound Name[4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl]methyl methanesulfonate
PubChem CID86717415
Molecular FormulaC15H19N3O5S2
Molecular Weight385.47 g/mol
Exact Mass385.08
IUPAC Name[4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CCC(Nc2c([N+](=O)[O-])cnc3ccsc23)CC1
InChIInChI=1S/C15H19N3O5S2/c1-25(21,22)23-9-10-2-4-11(5-3-10)17-14-13(18(19)20)8-16-12-6-7-24-15(12)14/h6-8,10-11H,2-5,9H2,1H3,(H,16,17)
InChIKeyDQGHYPRWTJXVAH-UHFFFAOYSA-N
XLogP3.15
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 53.15
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]methyl methanesulfonate?
The IUPAC name of [4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl]methyl methanesulfonate (CID 86717415) is [4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl]methyl methanesulfonate.
What is the SMILES notation for [4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl]methyl methanesulfonate?
The canonical SMILES for [4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl]methyl methanesulfonate is CS(=O)(=O)OCC1CCC(Nc2c([N+](=O)[O-])cnc3ccsc23)CC1.
What is the InChIKey of [4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl]methyl methanesulfonate?
The InChIKey is DQGHYPRWTJXVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5S2/c1-25(21,22)23-9-10-2-4-11(5-3-10)17-14-13(18(19)20)8-16-12-6-7-24-15(12)14/h6-8,10-11H,2-5,9H2,1H3,(H,16,17).
What are the key properties of [4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl]methyl methanesulfonate?
[4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl]methyl methanesulfonate has a molecular weight of 385.47 g/mol, XLogP of 3.15, 6 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]methyl methanesulfonate is sourced from PubChem (CID 86717415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).