CID 134786575

C20H21N3O3S — CID 134786575

IUPAC—
SMILESO=[S+]1([O-])c2cccnc2OC(Cn2cccc2)CN1CCc1ccccc1
InChIInChI=1S/C20H21N3O3S/c24-27(25)19-9-6-11-21-20(19)26-18(15-22-12-4-5-13-22)16-23(27)14-10-17-7-2-1-3-8-17/h1-9,11-13,18H,10,14-16H2
InChIKeyVROAETLEJLMJGD-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.79
Rot. Bonds5

About CID 134786575

CID 134786575 (PubChem CID 134786575) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol.

Molecular Properties

Compound NameCID 134786575
PubChem CID134786575
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name—
SMILESO=[S+]1([O-])c2cccnc2OC(Cn2cccc2)CN1CCc1ccccc1
InChIInChI=1S/C20H21N3O3S/c24-27(25)19-9-6-11-21-20(19)26-18(15-22-12-4-5-13-22)16-23(27)14-10-17-7-2-1-3-8-17/h1-9,11-13,18H,10,14-16H2
InChIKeyVROAETLEJLMJGD-UHFFFAOYSA-N
XLogP2.79
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 134786575?
The IUPAC name of CID 134786575 (CID 134786575) is not available.
What is the SMILES notation for CID 134786575?
The canonical SMILES for CID 134786575 is O=[S+]1([O-])c2cccnc2OC(Cn2cccc2)CN1CCc1ccccc1.
What is the InChIKey of CID 134786575?
The InChIKey is VROAETLEJLMJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c24-27(25)19-9-6-11-21-20(19)26-18(15-22-12-4-5-13-22)16-23(27)14-10-17-7-2-1-3-8-17/h1-9,11-13,18H,10,14-16H2.
What are the key properties of CID 134786575?
CID 134786575 has a molecular weight of 383.47 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134786575 is sourced from PubChem (CID 134786575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).