CID 98708878

C24H24N4O3S2 — CID 98708878

IUPAC—
SMILESC=CCN1C(=O)[C@]2(SC1=S)[C@H](c1ccncc1)CN(C)[C@@]21C(=O)N(C)c2ccc(OC)cc21
InChIInChI=1S/C24H24N4O3S2/c1-5-12-28-21(30)24(33-22(28)32)18(15-8-10-25-11-9-15)14-26(2)23(24)17-13-16(31-4)6-7-19(17)27(3)20(23)29/h5-11,13,18H,1,12,14H2,2-4H3/t18-,23-,24+/m0/s1
InChIKeyGHAOPEFWAWKIKB-GKVQRAMASA-N
MW480.62 g/mol
LogP2.78
Rot. Bonds4

About CID 98708878

CID 98708878 (PubChem CID 98708878) has the molecular formula C24H24N4O3S2 and a molecular weight of 480.62 g/mol.

Molecular Properties

Compound NameCID 98708878
PubChem CID98708878
Molecular FormulaC24H24N4O3S2
Molecular Weight480.62 g/mol
Exact Mass480.13
IUPAC Name—
SMILESC=CCN1C(=O)[C@]2(SC1=S)[C@H](c1ccncc1)CN(C)[C@@]21C(=O)N(C)c2ccc(OC)cc21
InChIInChI=1S/C24H24N4O3S2/c1-5-12-28-21(30)24(33-22(28)32)18(15-8-10-25-11-9-15)14-26(2)23(24)17-13-16(31-4)6-7-19(17)27(3)20(23)29/h5-11,13,18H,1,12,14H2,2-4H3/t18-,23-,24+/m0/s1
InChIKeyGHAOPEFWAWKIKB-GKVQRAMASA-N
XLogP2.78
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.62
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze CID 98708878 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 98708878?
The IUPAC name of CID 98708878 (CID 98708878) is not available.
What is the SMILES notation for CID 98708878?
The canonical SMILES for CID 98708878 is C=CCN1C(=O)[C@]2(SC1=S)[C@H](c1ccncc1)CN(C)[C@@]21C(=O)N(C)c2ccc(OC)cc21.
What is the InChIKey of CID 98708878?
The InChIKey is GHAOPEFWAWKIKB-GKVQRAMASA-N. The full InChI is InChI=1S/C24H24N4O3S2/c1-5-12-28-21(30)24(33-22(28)32)18(15-8-10-25-11-9-15)14-26(2)23(24)17-13-16(31-4)6-7-19(17)27(3)20(23)29/h5-11,13,18H,1,12,14H2,2-4H3/t18-,23-,24+/m0/s1.
What are the key properties of CID 98708878?
CID 98708878 has a molecular weight of 480.62 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 98708878 is sourced from PubChem (CID 98708878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).