CID 134790184

C22H23N3O4S — CID 134790184

IUPAC—
SMILESCOc1ccc(-c2nc(C)nc3c2CN([S+](=O)([O-])c2cccc(OC)c2)CC3)cc1
InChIInChI=1S/C22H23N3O4S/c1-15-23-21-11-12-25(30(26,27)19-6-4-5-18(13-19)29-3)14-20(21)22(24-15)16-7-9-17(28-2)10-8-16/h4-10,13H,11-12,14H2,1-3H3
InChIKeyHDUQSGWZWZHAJB-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.43
Rot. Bonds5

About CID 134790184

CID 134790184 (PubChem CID 134790184) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol.

Molecular Properties

Compound NameCID 134790184
PubChem CID134790184
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name—
SMILESCOc1ccc(-c2nc(C)nc3c2CN([S+](=O)([O-])c2cccc(OC)c2)CC3)cc1
InChIInChI=1S/C22H23N3O4S/c1-15-23-21-11-12-25(30(26,27)19-6-4-5-18(13-19)29-3)14-20(21)22(24-15)16-7-9-17(28-2)10-8-16/h4-10,13H,11-12,14H2,1-3H3
InChIKeyHDUQSGWZWZHAJB-UHFFFAOYSA-N
XLogP3.43
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 134790184?
The IUPAC name of CID 134790184 (CID 134790184) is not available.
What is the SMILES notation for CID 134790184?
The canonical SMILES for CID 134790184 is COc1ccc(-c2nc(C)nc3c2CN([S+](=O)([O-])c2cccc(OC)c2)CC3)cc1.
What is the InChIKey of CID 134790184?
The InChIKey is HDUQSGWZWZHAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-15-23-21-11-12-25(30(26,27)19-6-4-5-18(13-19)29-3)14-20(21)22(24-15)16-7-9-17(28-2)10-8-16/h4-10,13H,11-12,14H2,1-3H3.
What are the key properties of CID 134790184?
CID 134790184 has a molecular weight of 425.51 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134790184 is sourced from PubChem (CID 134790184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).