CID 59942095

C15H17N4O3S- — CID 59942095

IUPAC—
SMILESC=[S-](=O)ONC1CCN(Cc2ccc3c(N)nccc3c2)C1=O
InChIInChI=1S/C15H17N4O3S/c1-23(21)22-18-13-5-7-19(15(13)20)9-10-2-3-12-11(8-10)4-6-17-14(12)16/h2-4,6,8,13,18H,1,5,7,9H2,(H2,16,17)/q-1
InChIKeyCWGOKNASDHQDGG-UHFFFAOYSA-N
MW333.39 g/mol
LogP0.75
Rot. Bonds5

About CID 59942095

CID 59942095 (PubChem CID 59942095) has the molecular formula C15H17N4O3S- and a molecular weight of 333.39 g/mol.

Molecular Properties

Compound NameCID 59942095
PubChem CID59942095
Molecular FormulaC15H17N4O3S-
Molecular Weight333.39 g/mol
Exact Mass333.10
IUPAC Name—
SMILESC=[S-](=O)ONC1CCN(Cc2ccc3c(N)nccc3c2)C1=O
InChIInChI=1S/C15H17N4O3S/c1-23(21)22-18-13-5-7-19(15(13)20)9-10-2-3-12-11(8-10)4-6-17-14(12)16/h2-4,6,8,13,18H,1,5,7,9H2,(H2,16,17)/q-1
InChIKeyCWGOKNASDHQDGG-UHFFFAOYSA-N
XLogP0.75
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59942095?
The IUPAC name of CID 59942095 (CID 59942095) is not available.
What is the SMILES notation for CID 59942095?
The canonical SMILES for CID 59942095 is C=[S-](=O)ONC1CCN(Cc2ccc3c(N)nccc3c2)C1=O.
What is the InChIKey of CID 59942095?
The InChIKey is CWGOKNASDHQDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N4O3S/c1-23(21)22-18-13-5-7-19(15(13)20)9-10-2-3-12-11(8-10)4-6-17-14(12)16/h2-4,6,8,13,18H,1,5,7,9H2,(H2,16,17)/q-1.
What are the key properties of CID 59942095?
CID 59942095 has a molecular weight of 333.39 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59942095 is sourced from PubChem (CID 59942095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).