6-amino-4-[4-[(1S,2S)-2-hydroxycyclopentyl]oxyphenyl]-5-isocyano-2-sulfanylidene-1H-pyridine-3-carbonitrile

C18H16N4O2S — CID 58115904

IUPAC6-amino-4-[4-[(1S,2S)-2-hydroxycyclopentyl]oxyphenyl]-5-isocyano-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILES[C-]#[N+]c1c(N)[nH]c(=S)c(C#N)c1-c1ccc(O[C@H]2CCC[C@@H]2O)cc1
InChIInChI=1S/C18H16N4O2S/c1-21-16-15(12(9-19)18(25)22-17(16)20)10-5-7-11(8-6-10)24-14-4-2-3-13(14)23/h5-8,13-14,23H,2-4H2,(H3,20,22,25)/t13-,14-/m0/s1
InChIKeyMHRUFTHWHBAMOB-KBPBESRZSA-N
MW352.42 g/mol
LogP3.71
Rot. Bonds3

About 6-amino-4-[4-[(1S,2S)-2-hydroxycyclopentyl]oxyphenyl]-5-isocyano-2-sulfanylidene-1H-pyridine-3-carbonitrile

6-amino-4-[4-[(1S,2S)-2-hydroxycyclopentyl]oxyphenyl]-5-isocyano-2-sulfanylidene-1H-pyridine-3-carbonitrile (PubChem CID 58115904) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is 6-amino-4-[4-[(1S,2S)-2-hydroxycyclopentyl]oxyphenyl]-5-isocyano-2-sulfanylidene-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-amino-4-[4-[(1S,2S)-2-hydroxycyclopentyl]oxyphenyl]-5-isocyano-2-sulfanylidene-1H-pyridine-3-carbonitrile
PubChem CID58115904
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name6-amino-4-[4-[(1S,2S)-2-hydroxycyclopentyl]oxyphenyl]-5-isocyano-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILES[C-]#[N+]c1c(N)[nH]c(=S)c(C#N)c1-c1ccc(O[C@H]2CCC[C@@H]2O)cc1
InChIInChI=1S/C18H16N4O2S/c1-21-16-15(12(9-19)18(25)22-17(16)20)10-5-7-11(8-6-10)24-14-4-2-3-13(14)23/h5-8,13-14,23H,2-4H2,(H3,20,22,25)/t13-,14-/m0/s1
InChIKeyMHRUFTHWHBAMOB-KBPBESRZSA-N
XLogP3.71
TPSA99.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_A(54)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-4-[4-[(1S,2S)-2-hydroxycyclopentyl]oxyphenyl]-5-isocyano-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-amino-4-[4-[(1S,2S)-2-hydroxycyclopentyl]oxyphenyl]-5-isocyano-2-sulfanylidene-1H-pyridine-3-carbonitrile (CID 58115904) is 6-amino-4-[4-[(1S,2S)-2-hydroxycyclopentyl]oxyphenyl]-5-isocyano-2-sulfanylidene-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-amino-4-[4-[(1S,2S)-2-hydroxycyclopentyl]oxyphenyl]-5-isocyano-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-amino-4-[4-[(1S,2S)-2-hydroxycyclopentyl]oxyphenyl]-5-isocyano-2-sulfanylidene-1H-pyridine-3-carbonitrile is [C-]#[N+]c1c(N)[nH]c(=S)c(C#N)c1-c1ccc(O[C@H]2CCC[C@@H]2O)cc1.
What is the InChIKey of 6-amino-4-[4-[(1S,2S)-2-hydroxycyclopentyl]oxyphenyl]-5-isocyano-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The InChIKey is MHRUFTHWHBAMOB-KBPBESRZSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-21-16-15(12(9-19)18(25)22-17(16)20)10-5-7-11(8-6-10)24-14-4-2-3-13(14)23/h5-8,13-14,23H,2-4H2,(H3,20,22,25)/t13-,14-/m0/s1.
What are the key properties of 6-amino-4-[4-[(1S,2S)-2-hydroxycyclopentyl]oxyphenyl]-5-isocyano-2-sulfanylidene-1H-pyridine-3-carbonitrile?
6-amino-4-[4-[(1S,2S)-2-hydroxycyclopentyl]oxyphenyl]-5-isocyano-2-sulfanylidene-1H-pyridine-3-carbonitrile has a molecular weight of 352.42 g/mol, XLogP of 3.71, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-[4-[(1S,2S)-2-hydroxycyclopentyl]oxyphenyl]-5-isocyano-2-sulfanylidene-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 58115904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).