CID 134790119

C19H20N4O4S — CID 134790119

IUPAC—
SMILESCn1ncc2c(C(=O)N3CCOCC3)cc(-c3ccc([S+](C)(=O)[O-])cc3)nc21
InChIInChI=1S/C19H20N4O4S/c1-22-18-16(12-20-22)15(19(24)23-7-9-27-10-8-23)11-17(21-18)13-3-5-14(6-4-13)28(2,25)26/h3-6,11-12H,7-10H2,1-2H3
InChIKeyMXOPCDVZQMPZKF-UHFFFAOYSA-N
MW400.46 g/mol
LogP1.73
Rot. Bonds3

About CID 134790119

CID 134790119 (PubChem CID 134790119) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol.

Molecular Properties

Compound NameCID 134790119
PubChem CID134790119
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Name—
SMILESCn1ncc2c(C(=O)N3CCOCC3)cc(-c3ccc([S+](C)(=O)[O-])cc3)nc21
InChIInChI=1S/C19H20N4O4S/c1-22-18-16(12-20-22)15(19(24)23-7-9-27-10-8-23)11-17(21-18)13-3-5-14(6-4-13)28(2,25)26/h3-6,11-12H,7-10H2,1-2H3
InChIKeyMXOPCDVZQMPZKF-UHFFFAOYSA-N
XLogP1.73
TPSA100.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 134790119?
The IUPAC name of CID 134790119 (CID 134790119) is not available.
What is the SMILES notation for CID 134790119?
The canonical SMILES for CID 134790119 is Cn1ncc2c(C(=O)N3CCOCC3)cc(-c3ccc([S+](C)(=O)[O-])cc3)nc21.
What is the InChIKey of CID 134790119?
The InChIKey is MXOPCDVZQMPZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-22-18-16(12-20-22)15(19(24)23-7-9-27-10-8-23)11-17(21-18)13-3-5-14(6-4-13)28(2,25)26/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of CID 134790119?
CID 134790119 has a molecular weight of 400.46 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134790119 is sourced from PubChem (CID 134790119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).