CID 66776589

C23H27N3NaO4S — CID 66776589

IUPAC—
SMILESCc1cnc(CS(=O)c2nc3ccccc3[nH]2)c(C)c1OCC1COC2(CCC2)OC1.[Na]
InChIInChI=1S/C23H27N3O4S.Na/c1-15-10-24-20(14-31(27)22-25-18-6-3-4-7-19(18)26-22)16(2)21(15)28-11-17-12-29-23(30-13-17)8-5-9-23;/h3-4,6-7,10,17H,5,8-9,11-14H2,1-2H3,(H,25,26);
InChIKeyKJWUWTONOZBUJI-UHFFFAOYSA-N
MW464.54 g/mol
LogP3.42
Rot. Bonds6

About CID 66776589

CID 66776589 (PubChem CID 66776589) has the molecular formula C23H27N3NaO4S and a molecular weight of 464.54 g/mol.

Molecular Properties

Compound NameCID 66776589
PubChem CID66776589
Molecular FormulaC23H27N3NaO4S
Molecular Weight464.54 g/mol
Exact Mass464.16
IUPAC Name—
SMILESCc1cnc(CS(=O)c2nc3ccccc3[nH]2)c(C)c1OCC1COC2(CCC2)OC1.[Na]
InChIInChI=1S/C23H27N3O4S.Na/c1-15-10-24-20(14-31(27)22-25-18-6-3-4-7-19(18)26-22)16(2)21(15)28-11-17-12-29-23(30-13-17)8-5-9-23;/h3-4,6-7,10,17H,5,8-9,11-14H2,1-2H3,(H,25,26);
InChIKeyKJWUWTONOZBUJI-UHFFFAOYSA-N
XLogP3.42
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of CID 66776589?
The IUPAC name of CID 66776589 (CID 66776589) is not available.
What is the SMILES notation for CID 66776589?
The canonical SMILES for CID 66776589 is Cc1cnc(CS(=O)c2nc3ccccc3[nH]2)c(C)c1OCC1COC2(CCC2)OC1.[Na].
What is the InChIKey of CID 66776589?
The InChIKey is KJWUWTONOZBUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S.Na/c1-15-10-24-20(14-31(27)22-25-18-6-3-4-7-19(18)26-22)16(2)21(15)28-11-17-12-29-23(30-13-17)8-5-9-23;/h3-4,6-7,10,17H,5,8-9,11-14H2,1-2H3,(H,25,26);.
What are the key properties of CID 66776589?
CID 66776589 has a molecular weight of 464.54 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66776589 is sourced from PubChem (CID 66776589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).