CID 68700429

C23H28KN4O3S — CID 68700429

IUPAC—
SMILESCOc1ccc(CC2CCCCC2)c(Nc2nc3ccccc3nc2NS(C)(=O)=O)c1.[K]
InChIInChI=1S/C23H28N4O3S.K/c1-30-18-13-12-17(14-16-8-4-3-5-9-16)21(15-18)26-22-23(27-31(2,28)29)25-20-11-7-6-10-19(20)24-22;/h6-7,10-13,15-16H,3-5,8-9,14H2,1-2H3,(H,24,26)(H,25,27);
InChIKeyVAJFRDNSWWMNNP-UHFFFAOYSA-N
MW479.67 g/mol
LogP4.50
Rot. Bonds7

About CID 68700429

CID 68700429 (PubChem CID 68700429) has the molecular formula C23H28KN4O3S and a molecular weight of 479.67 g/mol.

Molecular Properties

Compound NameCID 68700429
PubChem CID68700429
Molecular FormulaC23H28KN4O3S
Molecular Weight479.67 g/mol
Exact Mass479.15
IUPAC Name—
SMILESCOc1ccc(CC2CCCCC2)c(Nc2nc3ccccc3nc2NS(C)(=O)=O)c1.[K]
InChIInChI=1S/C23H28N4O3S.K/c1-30-18-13-12-17(14-16-8-4-3-5-9-16)21(15-18)26-22-23(27-31(2,28)29)25-20-11-7-6-10-19(20)24-22;/h6-7,10-13,15-16H,3-5,8-9,14H2,1-2H3,(H,24,26)(H,25,27);
InChIKeyVAJFRDNSWWMNNP-UHFFFAOYSA-N
XLogP4.50
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.67
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of CID 68700429?
The IUPAC name of CID 68700429 (CID 68700429) is not available.
What is the SMILES notation for CID 68700429?
The canonical SMILES for CID 68700429 is COc1ccc(CC2CCCCC2)c(Nc2nc3ccccc3nc2NS(C)(=O)=O)c1.[K].
What is the InChIKey of CID 68700429?
The InChIKey is VAJFRDNSWWMNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S.K/c1-30-18-13-12-17(14-16-8-4-3-5-9-16)21(15-18)26-22-23(27-31(2,28)29)25-20-11-7-6-10-19(20)24-22;/h6-7,10-13,15-16H,3-5,8-9,14H2,1-2H3,(H,24,26)(H,25,27);.
What are the key properties of CID 68700429?
CID 68700429 has a molecular weight of 479.67 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 68700429 is sourced from PubChem (CID 68700429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).