ethyl 2-(2,2-dimethylthian-4-yl)-6-fluoro-3-methylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-1'-carboxylate

C25H32FN3O3S — CID 178145087

IUPACethyl 2-(2,2-dimethylthian-4-yl)-6-fluoro-3-methylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-1'-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)Oc1c(F)cccc1-c1nc(C3CCSC(C)(C)C3)n(C)c12
InChIInChI=1S/C25H32FN3O3S/c1-5-31-23(30)29-12-10-25(11-13-29)21-19(17-7-6-8-18(26)20(17)32-25)27-22(28(21)4)16-9-14-33-24(2,3)15-16/h6-8,16H,5,9-15H2,1-4H3
InChIKeyXINVRCFBNOLJPC-UHFFFAOYSA-N
MW473.61 g/mol
LogP5.46
Rot. Bonds2

About ethyl 2-(2,2-dimethylthian-4-yl)-6-fluoro-3-methylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-1'-carboxylate

ethyl 2-(2,2-dimethylthian-4-yl)-6-fluoro-3-methylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-1'-carboxylate (PubChem CID 178145087) has the molecular formula C25H32FN3O3S and a molecular weight of 473.61 g/mol. Its IUPAC name is ethyl 2-(2,2-dimethylthian-4-yl)-6-fluoro-3-methylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,2-dimethylthian-4-yl)-6-fluoro-3-methylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-1'-carboxylate
PubChem CID178145087
Molecular FormulaC25H32FN3O3S
Molecular Weight473.61 g/mol
Exact Mass473.21
IUPAC Nameethyl 2-(2,2-dimethylthian-4-yl)-6-fluoro-3-methylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-1'-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)Oc1c(F)cccc1-c1nc(C3CCSC(C)(C)C3)n(C)c12
InChIInChI=1S/C25H32FN3O3S/c1-5-31-23(30)29-12-10-25(11-13-29)21-19(17-7-6-8-18(26)20(17)32-25)27-22(28(21)4)16-9-14-33-24(2,3)15-16/h6-8,16H,5,9-15H2,1-4H3
InChIKeyXINVRCFBNOLJPC-UHFFFAOYSA-N
XLogP5.46
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.61
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-(2,2-dimethylthian-4-yl)-6-fluoro-3-methylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,2-dimethylthian-4-yl)-6-fluoro-3-methylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-1'-carboxylate?
The IUPAC name of ethyl 2-(2,2-dimethylthian-4-yl)-6-fluoro-3-methylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-1'-carboxylate (CID 178145087) is ethyl 2-(2,2-dimethylthian-4-yl)-6-fluoro-3-methylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for ethyl 2-(2,2-dimethylthian-4-yl)-6-fluoro-3-methylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-1'-carboxylate?
The canonical SMILES for ethyl 2-(2,2-dimethylthian-4-yl)-6-fluoro-3-methylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-1'-carboxylate is CCOC(=O)N1CCC2(CC1)Oc1c(F)cccc1-c1nc(C3CCSC(C)(C)C3)n(C)c12.
What is the InChIKey of ethyl 2-(2,2-dimethylthian-4-yl)-6-fluoro-3-methylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-1'-carboxylate?
The InChIKey is XINVRCFBNOLJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O3S/c1-5-31-23(30)29-12-10-25(11-13-29)21-19(17-7-6-8-18(26)20(17)32-25)27-22(28(21)4)16-9-14-33-24(2,3)15-16/h6-8,16H,5,9-15H2,1-4H3.
What are the key properties of ethyl 2-(2,2-dimethylthian-4-yl)-6-fluoro-3-methylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-1'-carboxylate?
ethyl 2-(2,2-dimethylthian-4-yl)-6-fluoro-3-methylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-1'-carboxylate has a molecular weight of 473.61 g/mol, XLogP of 5.46, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2-dimethylthian-4-yl)-6-fluoro-3-methylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 178145087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).