7-(2-hydroxy-5-methoxyphenyl)-2-thia-6-azabicyclo[3.2.0]hepta-1(5),3-diene-3-carbonitrile

C13H10N2O2S — CID 54119127

IUPAC7-(2-hydroxy-5-methoxyphenyl)-2-thia-6-azabicyclo[3.2.0]hepta-1(5),3-diene-3-carbonitrile
SMILESCOc1ccc(O)c(C2Nc3cc(C#N)sc32)c1
InChIInChI=1S/C13H10N2O2S/c1-17-7-2-3-11(16)9(4-7)12-13-10(15-12)5-8(6-14)18-13/h2-5,12,15-16H,1H3
InChIKeyNMJZVMSMDHMPGM-UHFFFAOYSA-N
MW258.30 g/mol
LogP2.85
Rot. Bonds2

About 7-(2-hydroxy-5-methoxyphenyl)-2-thia-6-azabicyclo[3.2.0]hepta-1(5),3-diene-3-carbonitrile

7-(2-hydroxy-5-methoxyphenyl)-2-thia-6-azabicyclo[3.2.0]hepta-1(5),3-diene-3-carbonitrile (PubChem CID 54119127) has the molecular formula C13H10N2O2S and a molecular weight of 258.30 g/mol. Its IUPAC name is 7-(2-hydroxy-5-methoxyphenyl)-2-thia-6-azabicyclo[3.2.0]hepta-1(5),3-diene-3-carbonitrile.

Molecular Properties

Compound Name7-(2-hydroxy-5-methoxyphenyl)-2-thia-6-azabicyclo[3.2.0]hepta-1(5),3-diene-3-carbonitrile
PubChem CID54119127
Molecular FormulaC13H10N2O2S
Molecular Weight258.30 g/mol
Exact Mass258.05
IUPAC Name7-(2-hydroxy-5-methoxyphenyl)-2-thia-6-azabicyclo[3.2.0]hepta-1(5),3-diene-3-carbonitrile
SMILESCOc1ccc(O)c(C2Nc3cc(C#N)sc32)c1
InChIInChI=1S/C13H10N2O2S/c1-17-7-2-3-11(16)9(4-7)12-13-10(15-12)5-8(6-14)18-13/h2-5,12,15-16H,1H3
InChIKeyNMJZVMSMDHMPGM-UHFFFAOYSA-N
XLogP2.85
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxy-5-methoxyphenyl)-2-thia-6-azabicyclo[3.2.0]hepta-1(5),3-diene-3-carbonitrile?
The IUPAC name of 7-(2-hydroxy-5-methoxyphenyl)-2-thia-6-azabicyclo[3.2.0]hepta-1(5),3-diene-3-carbonitrile (CID 54119127) is 7-(2-hydroxy-5-methoxyphenyl)-2-thia-6-azabicyclo[3.2.0]hepta-1(5),3-diene-3-carbonitrile.
What is the SMILES notation for 7-(2-hydroxy-5-methoxyphenyl)-2-thia-6-azabicyclo[3.2.0]hepta-1(5),3-diene-3-carbonitrile?
The canonical SMILES for 7-(2-hydroxy-5-methoxyphenyl)-2-thia-6-azabicyclo[3.2.0]hepta-1(5),3-diene-3-carbonitrile is COc1ccc(O)c(C2Nc3cc(C#N)sc32)c1.
What is the InChIKey of 7-(2-hydroxy-5-methoxyphenyl)-2-thia-6-azabicyclo[3.2.0]hepta-1(5),3-diene-3-carbonitrile?
The InChIKey is NMJZVMSMDHMPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2S/c1-17-7-2-3-11(16)9(4-7)12-13-10(15-12)5-8(6-14)18-13/h2-5,12,15-16H,1H3.
What are the key properties of 7-(2-hydroxy-5-methoxyphenyl)-2-thia-6-azabicyclo[3.2.0]hepta-1(5),3-diene-3-carbonitrile?
7-(2-hydroxy-5-methoxyphenyl)-2-thia-6-azabicyclo[3.2.0]hepta-1(5),3-diene-3-carbonitrile has a molecular weight of 258.30 g/mol, XLogP of 2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxy-5-methoxyphenyl)-2-thia-6-azabicyclo[3.2.0]hepta-1(5),3-diene-3-carbonitrile is sourced from PubChem (CID 54119127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).