CID 164758931

C32H22N6O2S4 — CID 164758931

IUPAC—
SMILESN#CC(C#N)=Nc1cc2c(s1)-c1sc3c4c(sc3c1OC21CCCCC1)-c1sc(N=C(C#N)C#N)cc1C1(CCCCC1)O4
InChIInChI=1S/C32H22N6O2S4/c33-13-17(14-34)37-21-11-19-25(41-21)27-23(39-31(19)7-3-1-4-8-31)29-30(43-27)24-28(44-29)26-20(32(40-24)9-5-2-6-10-32)12-22(42-26)38-18(15-35)16-36/h11-12H,1-10H2
InChIKeyJYCSARNMEHRXOA-UHFFFAOYSA-N
MW650.84 g/mol
LogP9.76
Rot. Bonds2

About CID 164758931

CID 164758931 (PubChem CID 164758931) has the molecular formula C32H22N6O2S4 and a molecular weight of 650.84 g/mol.

Molecular Properties

Compound NameCID 164758931
PubChem CID164758931
Molecular FormulaC32H22N6O2S4
Molecular Weight650.84 g/mol
Exact Mass650.07
IUPAC Name—
SMILESN#CC(C#N)=Nc1cc2c(s1)-c1sc3c4c(sc3c1OC21CCCCC1)-c1sc(N=C(C#N)C#N)cc1C1(CCCCC1)O4
InChIInChI=1S/C32H22N6O2S4/c33-13-17(14-34)37-21-11-19-25(41-21)27-23(39-31(19)7-3-1-4-8-31)29-30(43-27)24-28(44-29)26-20(32(40-24)9-5-2-6-10-32)12-22(42-26)38-18(15-35)16-36/h11-12H,1-10H2
InChIKeyJYCSARNMEHRXOA-UHFFFAOYSA-N
XLogP9.76
TPSA138.34 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500650.84
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze CID 164758931 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 164758931?
The IUPAC name of CID 164758931 (CID 164758931) is not available.
What is the SMILES notation for CID 164758931?
The canonical SMILES for CID 164758931 is N#CC(C#N)=Nc1cc2c(s1)-c1sc3c4c(sc3c1OC21CCCCC1)-c1sc(N=C(C#N)C#N)cc1C1(CCCCC1)O4.
What is the InChIKey of CID 164758931?
The InChIKey is JYCSARNMEHRXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22N6O2S4/c33-13-17(14-34)37-21-11-19-25(41-21)27-23(39-31(19)7-3-1-4-8-31)29-30(43-27)24-28(44-29)26-20(32(40-24)9-5-2-6-10-32)12-22(42-26)38-18(15-35)16-36/h11-12H,1-10H2.
What are the key properties of CID 164758931?
CID 164758931 has a molecular weight of 650.84 g/mol, XLogP of 9.76, 2 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164758931 is sourced from PubChem (CID 164758931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).