CID 144745126

C22H24ClN4O2S+ — CID 144745126

IUPAC—
SMILESCN(C)[SH+](=O)CCn1c(CN2C(=O)C3(CC3)c3ccncc32)cc2cc(Cl)ccc21
InChIInChI=1S/C22H23ClN4O2S/c1-25(2)30(29)10-9-26-17(12-15-11-16(23)3-4-19(15)26)14-27-20-13-24-8-5-18(20)22(6-7-22)21(27)28/h3-5,8,11-13H,6-7,9-10,14H2,1-2H3/p+1
InChIKeyXEJWVBPDIJGQKY-UHFFFAOYSA-O
MW443.98 g/mol
LogP3.44
Rot. Bonds6

About CID 144745126

CID 144745126 (PubChem CID 144745126) has the molecular formula C22H24ClN4O2S+ and a molecular weight of 443.98 g/mol.

Molecular Properties

Compound NameCID 144745126
PubChem CID144745126
Molecular FormulaC22H24ClN4O2S+
Molecular Weight443.98 g/mol
Exact Mass443.13
IUPAC Name—
SMILESCN(C)[SH+](=O)CCn1c(CN2C(=O)C3(CC3)c3ccncc32)cc2cc(Cl)ccc21
InChIInChI=1S/C22H23ClN4O2S/c1-25(2)30(29)10-9-26-17(12-15-11-16(23)3-4-19(15)26)14-27-20-13-24-8-5-18(20)22(6-7-22)21(27)28/h3-5,8,11-13H,6-7,9-10,14H2,1-2H3/p+1
InChIKeyXEJWVBPDIJGQKY-UHFFFAOYSA-O
XLogP3.44
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.98
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 144745126?
The IUPAC name of CID 144745126 (CID 144745126) is not available.
What is the SMILES notation for CID 144745126?
The canonical SMILES for CID 144745126 is CN(C)[SH+](=O)CCn1c(CN2C(=O)C3(CC3)c3ccncc32)cc2cc(Cl)ccc21.
What is the InChIKey of CID 144745126?
The InChIKey is XEJWVBPDIJGQKY-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23ClN4O2S/c1-25(2)30(29)10-9-26-17(12-15-11-16(23)3-4-19(15)26)14-27-20-13-24-8-5-18(20)22(6-7-22)21(27)28/h3-5,8,11-13H,6-7,9-10,14H2,1-2H3/p+1.
What are the key properties of CID 144745126?
CID 144745126 has a molecular weight of 443.98 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 144745126 is sourced from PubChem (CID 144745126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).