[4-[5-(6-acetamido-3-pyridinyl)-6-amino-3-pyridinyl]phenyl]methanesulfinate

C19H17N4O3S- — CID 174667637

IUPAC[4-[5-(6-acetamido-3-pyridinyl)-6-amino-3-pyridinyl]phenyl]methanesulfinate
SMILESCC(=O)Nc1ccc(-c2cc(-c3ccc(CS(=O)[O-])cc3)cnc2N)cn1
InChIInChI=1S/C19H18N4O3S/c1-12(24)23-18-7-6-15(9-21-18)17-8-16(10-22-19(17)20)14-4-2-13(3-5-14)11-27(25)26/h2-10H,11H2,1H3,(H2,20,22)(H,25,26)(H,21,23,24)/p-1
InChIKeyLFPVGCIDLJEGTM-UHFFFAOYSA-M
MW381.44 g/mol
LogP2.73
Rot. Bonds5

About [4-[5-(6-acetamido-3-pyridinyl)-6-amino-3-pyridinyl]phenyl]methanesulfinate

[4-[5-(6-acetamido-3-pyridinyl)-6-amino-3-pyridinyl]phenyl]methanesulfinate (PubChem CID 174667637) has the molecular formula C19H17N4O3S- and a molecular weight of 381.44 g/mol. Its IUPAC name is [4-[5-(6-acetamido-3-pyridinyl)-6-amino-3-pyridinyl]phenyl]methanesulfinate.

Molecular Properties

Compound Name[4-[5-(6-acetamido-3-pyridinyl)-6-amino-3-pyridinyl]phenyl]methanesulfinate
PubChem CID174667637
Molecular FormulaC19H17N4O3S-
Molecular Weight381.44 g/mol
Exact Mass381.10
IUPAC Name[4-[5-(6-acetamido-3-pyridinyl)-6-amino-3-pyridinyl]phenyl]methanesulfinate
SMILESCC(=O)Nc1ccc(-c2cc(-c3ccc(CS(=O)[O-])cc3)cnc2N)cn1
InChIInChI=1S/C19H18N4O3S/c1-12(24)23-18-7-6-15(9-21-18)17-8-16(10-22-19(17)20)14-4-2-13(3-5-14)11-27(25)26/h2-10H,11H2,1H3,(H2,20,22)(H,25,26)(H,21,23,24)/p-1
InChIKeyLFPVGCIDLJEGTM-UHFFFAOYSA-M
XLogP2.73
TPSA121.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(6-acetamido-3-pyridinyl)-6-amino-3-pyridinyl]phenyl]methanesulfinate?
The IUPAC name of [4-[5-(6-acetamido-3-pyridinyl)-6-amino-3-pyridinyl]phenyl]methanesulfinate (CID 174667637) is [4-[5-(6-acetamido-3-pyridinyl)-6-amino-3-pyridinyl]phenyl]methanesulfinate.
What is the SMILES notation for [4-[5-(6-acetamido-3-pyridinyl)-6-amino-3-pyridinyl]phenyl]methanesulfinate?
The canonical SMILES for [4-[5-(6-acetamido-3-pyridinyl)-6-amino-3-pyridinyl]phenyl]methanesulfinate is CC(=O)Nc1ccc(-c2cc(-c3ccc(CS(=O)[O-])cc3)cnc2N)cn1.
What is the InChIKey of [4-[5-(6-acetamido-3-pyridinyl)-6-amino-3-pyridinyl]phenyl]methanesulfinate?
The InChIKey is LFPVGCIDLJEGTM-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H18N4O3S/c1-12(24)23-18-7-6-15(9-21-18)17-8-16(10-22-19(17)20)14-4-2-13(3-5-14)11-27(25)26/h2-10H,11H2,1H3,(H2,20,22)(H,25,26)(H,21,23,24)/p-1.
What are the key properties of [4-[5-(6-acetamido-3-pyridinyl)-6-amino-3-pyridinyl]phenyl]methanesulfinate?
[4-[5-(6-acetamido-3-pyridinyl)-6-amino-3-pyridinyl]phenyl]methanesulfinate has a molecular weight of 381.44 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(6-acetamido-3-pyridinyl)-6-amino-3-pyridinyl]phenyl]methanesulfinate is sourced from PubChem (CID 174667637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).