CID 134789606

C18H18N4O3S — CID 134789606

IUPAC—
SMILESN#Cc1ccc(CN2CCC3(CN[S+](=O)([O-])c4cnccc4O3)C2)cc1
InChIInChI=1S/C18H18N4O3S/c19-9-14-1-3-15(4-2-14)11-22-8-6-18(13-22)12-21-26(23,24)17-10-20-7-5-16(17)25-18/h1-5,7,10H,6,8,11-13H2,(H-,21,23,24)
InChIKeyXYMIOJHVUCQEOA-UHFFFAOYSA-N
MW370.43 g/mol
LogP1.48
Rot. Bonds2

About CID 134789606

CID 134789606 (PubChem CID 134789606) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol.

Molecular Properties

Compound NameCID 134789606
PubChem CID134789606
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name—
SMILESN#Cc1ccc(CN2CCC3(CN[S+](=O)([O-])c4cnccc4O3)C2)cc1
InChIInChI=1S/C18H18N4O3S/c19-9-14-1-3-15(4-2-14)11-22-8-6-18(13-22)12-21-26(23,24)17-10-20-7-5-16(17)25-18/h1-5,7,10H,6,8,11-13H2,(H-,21,23,24)
InChIKeyXYMIOJHVUCQEOA-UHFFFAOYSA-N
XLogP1.48
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 51.48
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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Related Compounds

CID 134788245
CID 134788245
CID 134786633
CID 134786633
CID 134787052
CID 134787052
CID 134787467
CID 134787467
CID 134787480
CID 134787480
CID 134787623
CID 134787623
CID 134788004
CID 134788004
CID 134789875
CID 134789875
CID 134786715
CID 134786715
CID 134787333
CID 134787333
CID 134788373
CID 134788373
CID 134788433
CID 134788433

Frequently Asked Questions

What is the IUPAC name of CID 134789606?
The IUPAC name of CID 134789606 (CID 134789606) is not available.
What is the SMILES notation for CID 134789606?
The canonical SMILES for CID 134789606 is N#Cc1ccc(CN2CCC3(CN[S+](=O)([O-])c4cnccc4O3)C2)cc1.
What is the InChIKey of CID 134789606?
The InChIKey is XYMIOJHVUCQEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c19-9-14-1-3-15(4-2-14)11-22-8-6-18(13-22)12-21-26(23,24)17-10-20-7-5-16(17)25-18/h1-5,7,10H,6,8,11-13H2,(H-,21,23,24).
What are the key properties of CID 134789606?
CID 134789606 has a molecular weight of 370.43 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134789606 is sourced from PubChem (CID 134789606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).