CID 134792671

C18H20N4O4S — CID 134792671

IUPAC—
SMILESCOCCNC(=O)c1cc(-c2ccc([S+](C)(=O)[O-])cc2)nc2c1cnn2C
InChIInChI=1S/C18H20N4O4S/c1-22-17-15(11-20-22)14(18(23)19-8-9-26-2)10-16(21-17)12-4-6-13(7-5-12)27(3,24)25/h4-7,10-11H,8-9H2,1-3H3,(H-,19,23,24,25)
InChIKeyYKNBHZBCNMHRJW-UHFFFAOYSA-N
MW388.45 g/mol
LogP1.63
Rot. Bonds6

About CID 134792671

CID 134792671 (PubChem CID 134792671) has the molecular formula C18H20N4O4S and a molecular weight of 388.45 g/mol.

Molecular Properties

Compound NameCID 134792671
PubChem CID134792671
Molecular FormulaC18H20N4O4S
Molecular Weight388.45 g/mol
Exact Mass388.12
IUPAC Name—
SMILESCOCCNC(=O)c1cc(-c2ccc([S+](C)(=O)[O-])cc2)nc2c1cnn2C
InChIInChI=1S/C18H20N4O4S/c1-22-17-15(11-20-22)14(18(23)19-8-9-26-2)10-16(21-17)12-4-6-13(7-5-12)27(3,24)25/h4-7,10-11H,8-9H2,1-3H3,(H-,19,23,24,25)
InChIKeyYKNBHZBCNMHRJW-UHFFFAOYSA-N
XLogP1.63
TPSA109.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 134792671?
The IUPAC name of CID 134792671 (CID 134792671) is not available.
What is the SMILES notation for CID 134792671?
The canonical SMILES for CID 134792671 is COCCNC(=O)c1cc(-c2ccc([S+](C)(=O)[O-])cc2)nc2c1cnn2C.
What is the InChIKey of CID 134792671?
The InChIKey is YKNBHZBCNMHRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S/c1-22-17-15(11-20-22)14(18(23)19-8-9-26-2)10-16(21-17)12-4-6-13(7-5-12)27(3,24)25/h4-7,10-11H,8-9H2,1-3H3,(H-,19,23,24,25).
What are the key properties of CID 134792671?
CID 134792671 has a molecular weight of 388.45 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134792671 is sourced from PubChem (CID 134792671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).