N-(3-hydroxy-2-pyridinyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

C18H14N2O2S — CID 18109304

IUPACN-(3-hydroxy-2-pyridinyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESO=C(Nc1ncccc1O)c1cc2c(s1)-c1ccccc1CC2
InChIInChI=1S/C18H14N2O2S/c21-14-6-3-9-19-17(14)20-18(22)15-10-12-8-7-11-4-1-2-5-13(11)16(12)23-15/h1-6,9-10,21H,7-8H2,(H,19,20,22)
InChIKeyAURVJKGSUAFBSM-UHFFFAOYSA-N
MW322.39 g/mol
LogP3.87
Rot. Bonds2

About N-(3-hydroxy-2-pyridinyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

N-(3-hydroxy-2-pyridinyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (PubChem CID 18109304) has the molecular formula C18H14N2O2S and a molecular weight of 322.39 g/mol. Its IUPAC name is N-(3-hydroxy-2-pyridinyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxy-2-pyridinyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
PubChem CID18109304
Molecular FormulaC18H14N2O2S
Molecular Weight322.39 g/mol
Exact Mass322.08
IUPAC NameN-(3-hydroxy-2-pyridinyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESO=C(Nc1ncccc1O)c1cc2c(s1)-c1ccccc1CC2
InChIInChI=1S/C18H14N2O2S/c21-14-6-3-9-19-17(14)20-18(22)15-10-12-8-7-11-4-1-2-5-13(11)16(12)23-15/h1-6,9-10,21H,7-8H2,(H,19,20,22)
InChIKeyAURVJKGSUAFBSM-UHFFFAOYSA-N
XLogP3.87
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-2-pyridinyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The IUPAC name of N-(3-hydroxy-2-pyridinyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (CID 18109304) is N-(3-hydroxy-2-pyridinyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.
What is the SMILES notation for N-(3-hydroxy-2-pyridinyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The canonical SMILES for N-(3-hydroxy-2-pyridinyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is O=C(Nc1ncccc1O)c1cc2c(s1)-c1ccccc1CC2.
What is the InChIKey of N-(3-hydroxy-2-pyridinyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The InChIKey is AURVJKGSUAFBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O2S/c21-14-6-3-9-19-17(14)20-18(22)15-10-12-8-7-11-4-1-2-5-13(11)16(12)23-15/h1-6,9-10,21H,7-8H2,(H,19,20,22).
What are the key properties of N-(3-hydroxy-2-pyridinyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
N-(3-hydroxy-2-pyridinyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide has a molecular weight of 322.39 g/mol, XLogP of 3.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-2-pyridinyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is sourced from PubChem (CID 18109304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).