CID 100832438

C25H24FN3O3S2 — CID 100832438

IUPAC—
SMILESC=CCN1C(=O)[C@]2(SC1=S)[C@H](c1cccc(OC)c1)CN(C)[C@]21C(=O)N(C)c2ccc(F)cc21
InChIInChI=1S/C25H24FN3O3S2/c1-5-11-29-22(31)25(34-23(29)33)19(15-7-6-8-17(12-15)32-4)14-27(2)24(25)18-13-16(26)9-10-20(18)28(3)21(24)30/h5-10,12-13,19H,1,11,14H2,2-4H3/t19-,24+,25+/m0/s1
InChIKeyYQUCBZNVCRATCF-QTLGCAHFSA-N
MW497.62 g/mol
LogP3.52
Rot. Bonds4

About CID 100832438

CID 100832438 (PubChem CID 100832438) has the molecular formula C25H24FN3O3S2 and a molecular weight of 497.62 g/mol.

Molecular Properties

Compound NameCID 100832438
PubChem CID100832438
Molecular FormulaC25H24FN3O3S2
Molecular Weight497.62 g/mol
Exact Mass497.12
IUPAC Name—
SMILESC=CCN1C(=O)[C@]2(SC1=S)[C@H](c1cccc(OC)c1)CN(C)[C@]21C(=O)N(C)c2ccc(F)cc21
InChIInChI=1S/C25H24FN3O3S2/c1-5-11-29-22(31)25(34-23(29)33)19(15-7-6-8-17(12-15)32-4)14-27(2)24(25)18-13-16(26)9-10-20(18)28(3)21(24)30/h5-10,12-13,19H,1,11,14H2,2-4H3/t19-,24+,25+/m0/s1
InChIKeyYQUCBZNVCRATCF-QTLGCAHFSA-N
XLogP3.52
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

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 98708878
CID 98708878
CID 98206344
CID 98206344
CID 100832565
CID 100832565
CID 98184879
CID 98184879
CID 93115305
CID 93115305
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 29057123
CID 29057123
5-fluoro-3''-(furan-2-ylmethyl)-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 46924753
CID 98708868
CID 98708868
CID 124769723
CID 124769723
CID 98715236
CID 98715236

Frequently Asked Questions

What is the IUPAC name of CID 100832438?
The IUPAC name of CID 100832438 (CID 100832438) is not available.
What is the SMILES notation for CID 100832438?
The canonical SMILES for CID 100832438 is C=CCN1C(=O)[C@]2(SC1=S)[C@H](c1cccc(OC)c1)CN(C)[C@]21C(=O)N(C)c2ccc(F)cc21.
What is the InChIKey of CID 100832438?
The InChIKey is YQUCBZNVCRATCF-QTLGCAHFSA-N. The full InChI is InChI=1S/C25H24FN3O3S2/c1-5-11-29-22(31)25(34-23(29)33)19(15-7-6-8-17(12-15)32-4)14-27(2)24(25)18-13-16(26)9-10-20(18)28(3)21(24)30/h5-10,12-13,19H,1,11,14H2,2-4H3/t19-,24+,25+/m0/s1.
What are the key properties of CID 100832438?
CID 100832438 has a molecular weight of 497.62 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 100832438 is sourced from PubChem (CID 100832438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).