CID 139066318

C22H20N4O2S — CID 139066318

IUPAC—
SMILESCN1C[C@H](c2ccccc2)[C@]2(SC3=NCCN3C2=O)[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C22H20N4O2S/c1-25-13-16(14-7-3-2-4-8-14)22(19(28)26-12-11-23-20(26)29-22)21(25)15-9-5-6-10-17(15)24-18(21)27/h2-10,16H,11-13H2,1H3,(H,24,27)/t16-,21+,22-/m1/s1
InChIKeyHOQDSYIZYSLHTQ-URZJWIJPSA-N
MW404.50 g/mol
LogP2.25
Rot. Bonds1

About CID 139066318

CID 139066318 (PubChem CID 139066318) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol.

Molecular Properties

Compound NameCID 139066318
PubChem CID139066318
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name—
SMILESCN1C[C@H](c2ccccc2)[C@]2(SC3=NCCN3C2=O)[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C22H20N4O2S/c1-25-13-16(14-7-3-2-4-8-14)22(19(28)26-12-11-23-20(26)29-22)21(25)15-9-5-6-10-17(15)24-18(21)27/h2-10,16H,11-13H2,1H3,(H,24,27)/t16-,21+,22-/m1/s1
InChIKeyHOQDSYIZYSLHTQ-URZJWIJPSA-N
XLogP2.25
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 139066318?
The IUPAC name of CID 139066318 (CID 139066318) is not available.
What is the SMILES notation for CID 139066318?
The canonical SMILES for CID 139066318 is CN1C[C@H](c2ccccc2)[C@]2(SC3=NCCN3C2=O)[C@]12C(=O)Nc1ccccc12.
What is the InChIKey of CID 139066318?
The InChIKey is HOQDSYIZYSLHTQ-URZJWIJPSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-25-13-16(14-7-3-2-4-8-14)22(19(28)26-12-11-23-20(26)29-22)21(25)15-9-5-6-10-17(15)24-18(21)27/h2-10,16H,11-13H2,1H3,(H,24,27)/t16-,21+,22-/m1/s1.
What are the key properties of CID 139066318?
CID 139066318 has a molecular weight of 404.50 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139066318 is sourced from PubChem (CID 139066318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).