CID 67281332

C25H26N4NaO3S — CID 67281332

IUPAC—
SMILESCc1c(-c2nnc(-c3ccc(OC(C)C)c(C#N)c3)s2)ccc2c1CCN(CCC(=O)O)C2.[Na]
InChIInChI=1S/C25H26N4O3S.Na/c1-15(2)32-22-7-5-17(12-19(22)13-26)24-27-28-25(33-24)21-6-4-18-14-29(11-9-23(30)31)10-8-20(18)16(21)3;/h4-7,12,15H,8-11,14H2,1-3H3,(H,30,31);
InChIKeyXMLJSGYSPULVDI-UHFFFAOYSA-N
MW485.57 g/mol
LogP4.29
Rot. Bonds7

About CID 67281332

CID 67281332 (PubChem CID 67281332) has the molecular formula C25H26N4NaO3S and a molecular weight of 485.57 g/mol.

Molecular Properties

Compound NameCID 67281332
PubChem CID67281332
Molecular FormulaC25H26N4NaO3S
Molecular Weight485.57 g/mol
Exact Mass485.16
IUPAC Name—
SMILESCc1c(-c2nnc(-c3ccc(OC(C)C)c(C#N)c3)s2)ccc2c1CCN(CCC(=O)O)C2.[Na]
InChIInChI=1S/C25H26N4O3S.Na/c1-15(2)32-22-7-5-17(12-19(22)13-26)24-27-28-25(33-24)21-6-4-18-14-29(11-9-23(30)31)10-8-20(18)16(21)3;/h4-7,12,15H,8-11,14H2,1-3H3,(H,30,31);
InChIKeyXMLJSGYSPULVDI-UHFFFAOYSA-N
XLogP4.29
TPSA99.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of CID 67281332?
The IUPAC name of CID 67281332 (CID 67281332) is not available.
What is the SMILES notation for CID 67281332?
The canonical SMILES for CID 67281332 is Cc1c(-c2nnc(-c3ccc(OC(C)C)c(C#N)c3)s2)ccc2c1CCN(CCC(=O)O)C2.[Na].
What is the InChIKey of CID 67281332?
The InChIKey is XMLJSGYSPULVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S.Na/c1-15(2)32-22-7-5-17(12-19(22)13-26)24-27-28-25(33-24)21-6-4-18-14-29(11-9-23(30)31)10-8-20(18)16(21)3;/h4-7,12,15H,8-11,14H2,1-3H3,(H,30,31);.
What are the key properties of CID 67281332?
CID 67281332 has a molecular weight of 485.57 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67281332 is sourced from PubChem (CID 67281332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).