CID 134787297

C23H23N7O3S — CID 134787297

IUPAC—
SMILESCn1ncc2c(-c3ccc([S+](C)(=O)[O-])cc3)cc(C(=O)N3CCN(c4ncccn4)CC3)nc21
InChIInChI=1S/C23H23N7O3S/c1-28-21-19(15-26-28)18(16-4-6-17(7-5-16)34(2,32)33)14-20(27-21)22(31)29-10-12-30(13-11-29)23-24-8-3-9-25-23/h3-9,14-15H,10-13H2,1-2H3
InChIKeyTVZZRDGYIFKPRK-UHFFFAOYSA-N
MW477.55 g/mol
LogP2.01
Rot. Bonds4

About CID 134787297

CID 134787297 (PubChem CID 134787297) has the molecular formula C23H23N7O3S and a molecular weight of 477.55 g/mol.

Molecular Properties

Compound NameCID 134787297
PubChem CID134787297
Molecular FormulaC23H23N7O3S
Molecular Weight477.55 g/mol
Exact Mass477.16
IUPAC Name—
SMILESCn1ncc2c(-c3ccc([S+](C)(=O)[O-])cc3)cc(C(=O)N3CCN(c4ncccn4)CC3)nc21
InChIInChI=1S/C23H23N7O3S/c1-28-21-19(15-26-28)18(16-4-6-17(7-5-16)34(2,32)33)14-20(27-21)22(31)29-10-12-30(13-11-29)23-24-8-3-9-25-23/h3-9,14-15H,10-13H2,1-2H3
InChIKeyTVZZRDGYIFKPRK-UHFFFAOYSA-N
XLogP2.01
TPSA120.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 134787297?
The IUPAC name of CID 134787297 (CID 134787297) is not available.
What is the SMILES notation for CID 134787297?
The canonical SMILES for CID 134787297 is Cn1ncc2c(-c3ccc([S+](C)(=O)[O-])cc3)cc(C(=O)N3CCN(c4ncccn4)CC3)nc21.
What is the InChIKey of CID 134787297?
The InChIKey is TVZZRDGYIFKPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O3S/c1-28-21-19(15-26-28)18(16-4-6-17(7-5-16)34(2,32)33)14-20(27-21)22(31)29-10-12-30(13-11-29)23-24-8-3-9-25-23/h3-9,14-15H,10-13H2,1-2H3.
What are the key properties of CID 134787297?
CID 134787297 has a molecular weight of 477.55 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134787297 is sourced from PubChem (CID 134787297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).