CID 100832565

C28H25FN4O3S2 — CID 100832565

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-/m1/s1
InChIKeyIDLJIICRYFXHEU-MWVDVNALSA-N
MW548.67 g/mol
LogP3.93
Rot. Bonds4

About CID 100832565

CID 100832565 (PubChem CID 100832565) has the molecular formula C28H25FN4O3S2 and a molecular weight of 548.67 g/mol.

Molecular Properties

Compound NameCID 100832565
PubChem CID100832565
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-/m1/s1
InChIKeyIDLJIICRYFXHEU-MWVDVNALSA-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

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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
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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
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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
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CID 3394596

Frequently Asked Questions

What is the IUPAC name of CID 100832565?
The IUPAC name of CID 100832565 (CID 100832565) is not available.
What is the SMILES notation for CID 100832565?
The canonical SMILES for CID 100832565 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 100832565?
The InChIKey is IDLJIICRYFXHEU-MWVDVNALSA-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-/m1/s1.
What are the key properties of CID 100832565?
CID 100832565 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 100832565 is sourced from PubChem (CID 100832565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).