CID 98184879

C29H33N3O6S2 — CID 98184879

IUPAC—
SMILESC=CCN1C(=O)[C@]2(SC1=S)[C@H](c1cc(OC)c(OC)c(OC)c1)CN(C)[C@@]21C(=O)N(C)c2ccc(OCC)cc21
InChIInChI=1S/C29H33N3O6S2/c1-8-12-32-26(34)29(40-27(32)39)20(17-13-22(35-5)24(37-7)23(14-17)36-6)16-30(3)28(29)19-15-18(38-9-2)10-11-21(19)31(4)25(28)33/h8,10-11,13-15,20H,1,9,12,16H2,2-7H3/t20-,28-,29+/m0/s1
InChIKeyLBCRDIKURWARII-NNZIQWQDSA-N
MW583.73 g/mol
LogP3.80
Rot. Bonds8

About CID 98184879

CID 98184879 (PubChem CID 98184879) has the molecular formula C29H33N3O6S2 and a molecular weight of 583.73 g/mol.

Molecular Properties

Compound NameCID 98184879
PubChem CID98184879
Molecular FormulaC29H33N3O6S2
Molecular Weight583.73 g/mol
Exact Mass583.18
IUPAC Name—
SMILESC=CCN1C(=O)[C@]2(SC1=S)[C@H](c1cc(OC)c(OC)c(OC)c1)CN(C)[C@@]21C(=O)N(C)c2ccc(OCC)cc21
InChIInChI=1S/C29H33N3O6S2/c1-8-12-32-26(34)29(40-27(32)39)20(17-13-22(35-5)24(37-7)23(14-17)36-6)16-30(3)28(29)19-15-18(38-9-2)10-11-21(19)31(4)25(28)33/h8,10-11,13-15,20H,1,9,12,16H2,2-7H3/t20-,28-,29+/m0/s1
InChIKeyLBCRDIKURWARII-NNZIQWQDSA-N
XLogP3.80
TPSA80.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.73
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 98184879 with MolForge

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

Launch Full Analysis

Related Compounds

CID 98708878
CID 98708878
CID 100832438
CID 100832438
CID 29057123
CID 29057123
CID 98708868
CID 98708868
3''-benzyl-5-methoxy-1,1'-dimethyl-4'-(pyridin-3-yl)-2''-thioxo-4''H-dispiro[indole-3,2'-pyrrolidine-3',5''-[1,3]thiazolidine]-2,4''(1H)-dione
CID 46924502
CID 98206344
CID 98206344
CID 100832565
CID 100832565
CID 124769723
CID 124769723
CID 98715236
CID 98715236
5-fluoro-3''-(furan-2-ylmethyl)-4'-(3-methoxyphenyl)-1,1'-dimethyl-2''-thioxo-4''H-dispiro[indole-3,2'-pyrrolidine-3',5''-[1,3]thiazolidine]-2,4''(1H)-dione
CID 46924790
CID 93115305
CID 93115305
CID 98363756
CID 98363756

Frequently Asked Questions

What is the IUPAC name of CID 98184879?
The IUPAC name of CID 98184879 (CID 98184879) is not available.
What is the SMILES notation for CID 98184879?
The canonical SMILES for CID 98184879 is C=CCN1C(=O)[C@]2(SC1=S)[C@H](c1cc(OC)c(OC)c(OC)c1)CN(C)[C@@]21C(=O)N(C)c2ccc(OCC)cc21.
What is the InChIKey of CID 98184879?
The InChIKey is LBCRDIKURWARII-NNZIQWQDSA-N. The full InChI is InChI=1S/C29H33N3O6S2/c1-8-12-32-26(34)29(40-27(32)39)20(17-13-22(35-5)24(37-7)23(14-17)36-6)16-30(3)28(29)19-15-18(38-9-2)10-11-21(19)31(4)25(28)33/h8,10-11,13-15,20H,1,9,12,16H2,2-7H3/t20-,28-,29+/m0/s1.
What are the key properties of CID 98184879?
CID 98184879 has a molecular weight of 583.73 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 98184879 is sourced from PubChem (CID 98184879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).