CID 98206344

C28H25FN4O3S2 — CID 98206344

IUPAC—
SMILESCOc1ccc(CN2C(=O)[C@@]3(SC2=S)[C@H](c2ccncc2)CN(C)[C@]32C(=O)N(C)c3ccc(F)cc32)cc1
InChIInChI=1S/C28H25FN4O3S2/c1-31-16-22(18-10-12-30-13-11-18)28(27(31)21-14-19(29)6-9-23(21)32(2)24(27)34)25(35)33(26(37)38-28)15-17-4-7-20(36-3)8-5-17/h4-14,22H,15-16H2,1-3H3/t22-,27+,28-/m0/s1
InChIKeyIDLJIICRYFXHEU-ZGOJTZKKSA-N
MW548.67 g/mol
LogP3.93
Rot. Bonds4

About CID 98206344

CID 98206344 (PubChem CID 98206344) has the molecular formula C28H25FN4O3S2 and a molecular weight of 548.67 g/mol.

Molecular Properties

Compound NameCID 98206344
PubChem CID98206344
Molecular FormulaC28H25FN4O3S2
Molecular Weight548.67 g/mol
Exact Mass548.14
IUPAC Name—
SMILESCOc1ccc(CN2C(=O)[C@@]3(SC2=S)[C@H](c2ccncc2)CN(C)[C@]32C(=O)N(C)c3ccc(F)cc32)cc1
InChIInChI=1S/C28H25FN4O3S2/c1-31-16-22(18-10-12-30-13-11-18)28(27(31)21-14-19(29)6-9-23(21)32(2)24(27)34)25(35)33(26(37)38-28)15-17-4-7-20(36-3)8-5-17/h4-14,22H,15-16H2,1-3H3/t22-,27+,28-/m0/s1
InChIKeyIDLJIICRYFXHEU-ZGOJTZKKSA-N
XLogP3.93
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.67
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 100832565
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CID 98708868
CID 98715236
CID 98715236
CID 98204555
CID 98204555
CID 98708878
CID 98708878
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 99986912
CID 99986912
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 100832438
CID 100832438
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 3394596
CID 3394596

Frequently Asked Questions

What is the IUPAC name of CID 98206344?
The IUPAC name of CID 98206344 (CID 98206344) is not available.
What is the SMILES notation for CID 98206344?
The canonical SMILES for CID 98206344 is COc1ccc(CN2C(=O)[C@@]3(SC2=S)[C@H](c2ccncc2)CN(C)[C@]32C(=O)N(C)c3ccc(F)cc32)cc1.
What is the InChIKey of CID 98206344?
The InChIKey is IDLJIICRYFXHEU-ZGOJTZKKSA-N. The full InChI is InChI=1S/C28H25FN4O3S2/c1-31-16-22(18-10-12-30-13-11-18)28(27(31)21-14-19(29)6-9-23(21)32(2)24(27)34)25(35)33(26(37)38-28)15-17-4-7-20(36-3)8-5-17/h4-14,22H,15-16H2,1-3H3/t22-,27+,28-/m0/s1.
What are the key properties of CID 98206344?
CID 98206344 has a molecular weight of 548.67 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 98206344 is sourced from PubChem (CID 98206344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).