CID 89219873

C22H22N5O3S- — CID 89219873

IUPAC—
SMILES[H]/N=[S-](=O)/c1ccc(Nc2ncc(C#Cc3cccc(OC)c3)c(N[C@H](C)CO)n2)cc1
InChIInChI=1S/C22H22N5O3S/c1-15(14-28)25-21-17(7-6-16-4-3-5-19(12-16)30-2)13-24-22(27-21)26-18-8-10-20(11-9-18)31(23)29/h3-5,8-13,15,23,28H,14H2,1-2H3,(H2,24,25,26,27)/q-1/t15-/m1/s1
InChIKeyIEDNGGQNJUECEB-OAHLLOKOSA-N
MW436.52 g/mol
LogP3.51
Rot. Bonds7

About CID 89219873

CID 89219873 (PubChem CID 89219873) has the molecular formula C22H22N5O3S- and a molecular weight of 436.52 g/mol.

Molecular Properties

Compound NameCID 89219873
PubChem CID89219873
Molecular FormulaC22H22N5O3S-
Molecular Weight436.52 g/mol
Exact Mass436.14
IUPAC Name—
SMILES[H]/N=[S-](=O)/c1ccc(Nc2ncc(C#Cc3cccc(OC)c3)c(N[C@H](C)CO)n2)cc1
InChIInChI=1S/C22H22N5O3S/c1-15(14-28)25-21-17(7-6-16-4-3-5-19(12-16)30-2)13-24-22(27-21)26-18-8-10-20(11-9-18)31(23)29/h3-5,8-13,15,23,28H,14H2,1-2H3,(H2,24,25,26,27)/q-1/t15-/m1/s1
InChIKeyIEDNGGQNJUECEB-OAHLLOKOSA-N
XLogP3.51
TPSA120.22 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze CID 89219873 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 89219873?
The IUPAC name of CID 89219873 (CID 89219873) is not available.
What is the SMILES notation for CID 89219873?
The canonical SMILES for CID 89219873 is [H]/N=[S-](=O)/c1ccc(Nc2ncc(C#Cc3cccc(OC)c3)c(N[C@H](C)CO)n2)cc1.
What is the InChIKey of CID 89219873?
The InChIKey is IEDNGGQNJUECEB-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H22N5O3S/c1-15(14-28)25-21-17(7-6-16-4-3-5-19(12-16)30-2)13-24-22(27-21)26-18-8-10-20(11-9-18)31(23)29/h3-5,8-13,15,23,28H,14H2,1-2H3,(H2,24,25,26,27)/q-1/t15-/m1/s1.
What are the key properties of CID 89219873?
CID 89219873 has a molecular weight of 436.52 g/mol, XLogP of 3.51, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89219873 is sourced from PubChem (CID 89219873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).