CID 159681169

C21H24N5O5S2- — CID 159681169

IUPAC—
SMILESCO/[S-](=O)=N/c1cc(Cn2cnc(Cc3ccccc3)c2CC(N)=O)cc(NS(C)(=O)=O)c1
InChIInChI=1S/C21H24N5O5S2/c1-31-32(28)24-17-8-16(9-18(11-17)25-33(2,29)30)13-26-14-23-19(20(26)12-21(22)27)10-15-6-4-3-5-7-15/h3-9,11,14,25H,10,12-13H2,1-2H3,(H2,22,27)/q-1
InChIKeyMTISZCUNLMAMLY-UHFFFAOYSA-N
MW490.59 g/mol
LogP2.26
Rot. Bonds10

About CID 159681169

CID 159681169 (PubChem CID 159681169) has the molecular formula C21H24N5O5S2- and a molecular weight of 490.59 g/mol.

Molecular Properties

Compound NameCID 159681169
PubChem CID159681169
Molecular FormulaC21H24N5O5S2-
Molecular Weight490.59 g/mol
Exact Mass490.12
IUPAC Name—
SMILESCO/[S-](=O)=N/c1cc(Cn2cnc(Cc3ccccc3)c2CC(N)=O)cc(NS(C)(=O)=O)c1
InChIInChI=1S/C21H24N5O5S2/c1-31-32(28)24-17-8-16(9-18(11-17)25-33(2,29)30)13-26-14-23-19(20(26)12-21(22)27)10-15-6-4-3-5-7-15/h3-9,11,14,25H,10,12-13H2,1-2H3,(H2,22,27)/q-1
InChIKeyMTISZCUNLMAMLY-UHFFFAOYSA-N
XLogP2.26
TPSA145.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159681169?
The IUPAC name of CID 159681169 (CID 159681169) is not available.
What is the SMILES notation for CID 159681169?
The canonical SMILES for CID 159681169 is CO/[S-](=O)=N/c1cc(Cn2cnc(Cc3ccccc3)c2CC(N)=O)cc(NS(C)(=O)=O)c1.
What is the InChIKey of CID 159681169?
The InChIKey is MTISZCUNLMAMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N5O5S2/c1-31-32(28)24-17-8-16(9-18(11-17)25-33(2,29)30)13-26-14-23-19(20(26)12-21(22)27)10-15-6-4-3-5-7-15/h3-9,11,14,25H,10,12-13H2,1-2H3,(H2,22,27)/q-1.
What are the key properties of CID 159681169?
CID 159681169 has a molecular weight of 490.59 g/mol, XLogP of 2.26, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159681169 is sourced from PubChem (CID 159681169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).