CID 102201268

C28H22FN3O4S — CID 102201268

IUPAC—
SMILESCCOC(=O)C1C2(NC(=S)C13C(=O)Nc1c(F)cccc13)C(=O)N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C28H22FN3O4S/c1-2-36-23(33)22-27(18-12-8-13-19(29)21(18)30-24(27)34)25(37)31-28(22)17-11-6-7-14-20(17)32(26(28)35)15-16-9-4-3-5-10-16/h3-14,22H,2,15H2,1H3,(H,30,34)(H,31,37)
InChIKeySVIUTDFBMNNASM-UHFFFAOYSA-N
MW515.57 g/mol
LogP3.57
Rot. Bonds4

About CID 102201268

CID 102201268 (PubChem CID 102201268) has the molecular formula C28H22FN3O4S and a molecular weight of 515.57 g/mol.

Molecular Properties

Compound NameCID 102201268
PubChem CID102201268
Molecular FormulaC28H22FN3O4S
Molecular Weight515.57 g/mol
Exact Mass515.13
IUPAC Name—
SMILESCCOC(=O)C1C2(NC(=S)C13C(=O)Nc1c(F)cccc13)C(=O)N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C28H22FN3O4S/c1-2-36-23(33)22-27(18-12-8-13-19(29)21(18)30-24(27)34)25(37)31-28(22)17-11-6-7-14-20(17)32(26(28)35)15-16-9-4-3-5-10-16/h3-14,22H,2,15H2,1H3,(H,30,34)(H,31,37)
InChIKeySVIUTDFBMNNASM-UHFFFAOYSA-N
XLogP3.57
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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ethyl 3-(1-benzyl-3-methyl-2-oxoindol-3-yl)propanoate
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2-O'-ethyl 3-O'-methyl (2'S,3R,3'S,5'S)-1-benzyl-2-oxo-1'-phenyl-5'-thiophen-2-ylspiro[indole-3,4'-pyrrolidine]-2',3'-dicarboxylate
CID 6710260
(1-benzyl-3-cyano-2-oxoindol-3-yl) ethyl carbonate
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(3S,3aR,6aR)-1'-benzyl-5-(4-fluorophenyl)-1-sulfanylidenespiro[3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 132850756
methyl (1R,3aS,9bR)-1'-benzyl-8-nitro-2',4-dioxo-3-sulfanylidenespiro[2,9b-dihydrochromeno[3,4-c]pyrrole-1,3'-indole]-3a-carboxylate
CID 146161921
1-O,1-O'-dibenzyl 2-O-ethyl (2S,3R,4R)-1'-benzyl-7'-fluoro-4-(2-methoxy-2-oxoethyl)-2'-oxospiro[cyclopentane-3,3'-indole]-1,1,2-tricarboxylate
CID 132584805
3-O-ethyl 1-O,2-O-dimethyl (3R,4R)-1'-benzyl-2'-oxospiro[3,4a-dihydrobenzo[f]quinolizine-4,3'-indole]-1,2,3-tricarboxylate
CID 102219896
CID 138963138
CID 138963138
CID 122393547
CID 122393547
(3S,3aR,6aR)-1'-benzyl-5-phenyl-1-sulfanylidenespiro[3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 132850755
ethyl 4-benzyl-3-oxo-1,4-benzoxazine-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of CID 102201268?
The IUPAC name of CID 102201268 (CID 102201268) is not available.
What is the SMILES notation for CID 102201268?
The canonical SMILES for CID 102201268 is CCOC(=O)C1C2(NC(=S)C13C(=O)Nc1c(F)cccc13)C(=O)N(Cc1ccccc1)c1ccccc12.
What is the InChIKey of CID 102201268?
The InChIKey is SVIUTDFBMNNASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN3O4S/c1-2-36-23(33)22-27(18-12-8-13-19(29)21(18)30-24(27)34)25(37)31-28(22)17-11-6-7-14-20(17)32(26(28)35)15-16-9-4-3-5-10-16/h3-14,22H,2,15H2,1H3,(H,30,34)(H,31,37).
What are the key properties of CID 102201268?
CID 102201268 has a molecular weight of 515.57 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102201268 is sourced from PubChem (CID 102201268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).