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

C14H17N3O3S — CID 86717414

IUPAC[4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl]methanol
SMILESO=[N+]([O-])c1cnc2ccsc2c1NC1CCC(CO)CC1
InChIInChI=1S/C14H17N3O3S/c18-8-9-1-3-10(4-2-9)16-13-12(17(19)20)7-15-11-5-6-21-14(11)13/h5-7,9-10,18H,1-4,8H2,(H,15,16)
InChIKeyVQERDAJAKQXHIY-UHFFFAOYSA-N
MW307.38 g/mol
LogP3.17
Rot. Bonds4

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

[4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl]methanol (PubChem CID 86717414) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is [4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl]methanol.

Molecular Properties

Compound Name[4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl]methanol
PubChem CID86717414
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name[4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl]methanol
SMILESO=[N+]([O-])c1cnc2ccsc2c1NC1CCC(CO)CC1
InChIInChI=1S/C14H17N3O3S/c18-8-9-1-3-10(4-2-9)16-13-12(17(19)20)7-15-11-5-6-21-14(11)13/h5-7,9-10,18H,1-4,8H2,(H,15,16)
InChIKeyVQERDAJAKQXHIY-UHFFFAOYSA-N
XLogP3.17
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.17
H-Bond Donors ≤ 52
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 [4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl]methanol?
The IUPAC name of [4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl]methanol (CID 86717414) is [4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl]methanol.
What is the SMILES notation for [4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl]methanol?
The canonical SMILES for [4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl]methanol is O=[N+]([O-])c1cnc2ccsc2c1NC1CCC(CO)CC1.
What is the InChIKey of [4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl]methanol?
The InChIKey is VQERDAJAKQXHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c18-8-9-1-3-10(4-2-9)16-13-12(17(19)20)7-15-11-5-6-21-14(11)13/h5-7,9-10,18H,1-4,8H2,(H,15,16).
What are the key properties of [4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl]methanol?
[4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl]methanol has a molecular weight of 307.38 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6-nitrothieno[3,2-b]pyridin-7-yl)amino]cyclohexyl]methanol is sourced from PubChem (CID 86717414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).