CID 134790339

C15H17N3O4S — CID 134790339

IUPAC—
SMILESO=[S+]1([O-])NCC2(CCN(Cc3ccoc3)C2)Oc2ncccc21
InChIInChI=1S/C15H17N3O4S/c19-23(20)13-2-1-5-16-14(13)22-15(10-17-23)4-6-18(11-15)8-12-3-7-21-9-12/h1-3,5,7,9H,4,6,8,10-11H2,(H-,17,19,20)
InChIKeyHHPYQRZXPZQTKH-UHFFFAOYSA-N
MW335.38 g/mol
LogP1.21
Rot. Bonds2

About CID 134790339

CID 134790339 (PubChem CID 134790339) has the molecular formula C15H17N3O4S and a molecular weight of 335.38 g/mol.

Molecular Properties

Compound NameCID 134790339
PubChem CID134790339
Molecular FormulaC15H17N3O4S
Molecular Weight335.38 g/mol
Exact Mass335.09
IUPAC Name—
SMILESO=[S+]1([O-])NCC2(CCN(Cc3ccoc3)C2)Oc2ncccc21
InChIInChI=1S/C15H17N3O4S/c19-23(20)13-2-1-5-16-14(13)22-15(10-17-23)4-6-18(11-15)8-12-3-7-21-9-12/h1-3,5,7,9H,4,6,8,10-11H2,(H-,17,19,20)
InChIKeyHHPYQRZXPZQTKH-UHFFFAOYSA-N
XLogP1.21
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 134790339?
The IUPAC name of CID 134790339 (CID 134790339) is not available.
What is the SMILES notation for CID 134790339?
The canonical SMILES for CID 134790339 is O=[S+]1([O-])NCC2(CCN(Cc3ccoc3)C2)Oc2ncccc21.
What is the InChIKey of CID 134790339?
The InChIKey is HHPYQRZXPZQTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S/c19-23(20)13-2-1-5-16-14(13)22-15(10-17-23)4-6-18(11-15)8-12-3-7-21-9-12/h1-3,5,7,9H,4,6,8,10-11H2,(H-,17,19,20).
What are the key properties of CID 134790339?
CID 134790339 has a molecular weight of 335.38 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134790339 is sourced from PubChem (CID 134790339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).