5'-sulfanylidene-2'-(2,2,2-trifluoroethylamino)spiro[1,2-dihydroindene-3,8'-pyrido[4,3-d]pyrimidine]-7'-one

C17H13F3N4OS — CID 170178525

IUPAC5'-sulfanylidene-2'-(2,2,2-trifluoroethylamino)spiro[1,2-dihydroindene-3,8'-pyrido[4,3-d]pyrimidine]-7'-one
SMILESO=C1NC(=S)c2cnc(NCC(F)(F)F)nc2C12CCc1ccccc12
InChIInChI=1S/C17H13F3N4OS/c18-17(19,20)8-22-15-21-7-10-12(23-15)16(14(25)24-13(10)26)6-5-9-3-1-2-4-11(9)16/h1-4,7H,5-6,8H2,(H,21,22,23)(H,24,25,26)
InChIKeyCISONTXDZHEZJG-UHFFFAOYSA-N
MW378.38 g/mol
LogP2.49
Rot. Bonds2

About 5'-sulfanylidene-2'-(2,2,2-trifluoroethylamino)spiro[1,2-dihydroindene-3,8'-pyrido[4,3-d]pyrimidine]-7'-one

5'-sulfanylidene-2'-(2,2,2-trifluoroethylamino)spiro[1,2-dihydroindene-3,8'-pyrido[4,3-d]pyrimidine]-7'-one (PubChem CID 170178525) has the molecular formula C17H13F3N4OS and a molecular weight of 378.38 g/mol. Its IUPAC name is 5'-sulfanylidene-2'-(2,2,2-trifluoroethylamino)spiro[1,2-dihydroindene-3,8'-pyrido[4,3-d]pyrimidine]-7'-one.

Molecular Properties

Compound Name5'-sulfanylidene-2'-(2,2,2-trifluoroethylamino)spiro[1,2-dihydroindene-3,8'-pyrido[4,3-d]pyrimidine]-7'-one
PubChem CID170178525
Molecular FormulaC17H13F3N4OS
Molecular Weight378.38 g/mol
Exact Mass378.08
IUPAC Name5'-sulfanylidene-2'-(2,2,2-trifluoroethylamino)spiro[1,2-dihydroindene-3,8'-pyrido[4,3-d]pyrimidine]-7'-one
SMILESO=C1NC(=S)c2cnc(NCC(F)(F)F)nc2C12CCc1ccccc12
InChIInChI=1S/C17H13F3N4OS/c18-17(19,20)8-22-15-21-7-10-12(23-15)16(14(25)24-13(10)26)6-5-9-3-1-2-4-11(9)16/h1-4,7H,5-6,8H2,(H,21,22,23)(H,24,25,26)
InChIKeyCISONTXDZHEZJG-UHFFFAOYSA-N
XLogP2.49
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 52.49
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

2'-(trifluoromethyl)spiro[1,2-dihydroindene-3,8'-pyrido[4,3-d]pyrimidine]-5',7'-dione
CID 170178455
(3S)-5'-(cyclopropylmethylimino)-2'-(trifluoromethyl)spiro[1,2-dihydroindene-3,8'-1,6-naphthyridine]-7'-one
CID 170178205
2'-ethoxy-5'-methyliminospiro[1,2-dihydroindene-3,8'-1,6-naphthyridine]-7'-one
CID 170178566
1-(2,2,2-trifluoroethylamino)-2,3-dihydroindene-1-carboxamide
CID 54893156
methyl 1-(2,2,2-trifluoroethylamino)-2,3-dihydroindene-1-carboxylate
CID 54892661
[6-(4-methylphenyl)-2-(2,2,2-trifluoroethylamino)spiro[5H-pyrido[4,3-d]pyrimidine-8,1'-cyclohexane]-7-ylidene]methanone
CID 139551821
ethyl 1-(2,2,2-trifluoroethylamino)-2,3-dihydroindene-1-carboxylate
CID 60997641
5-methylimino-2-(trifluoromethyl)spiro[1,6-naphthyridine-8,5'-6,7-dihydrocyclopenta[b]pyridine]-7-one
CID 170178075
5-(1H-indol-7-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine
CID 155799174
2-(trifluoromethyl)spiro[1,6-naphthyridine-8,3'-2H-1-benzofuran]-5,7-dione
CID 170178448
(3S)-3'-(2,2,2-trifluoroethyl)spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 99616144
3-fluorospiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-one
CID 102434641

Frequently Asked Questions

What is the IUPAC name of 5'-sulfanylidene-2'-(2,2,2-trifluoroethylamino)spiro[1,2-dihydroindene-3,8'-pyrido[4,3-d]pyrimidine]-7'-one?
The IUPAC name of 5'-sulfanylidene-2'-(2,2,2-trifluoroethylamino)spiro[1,2-dihydroindene-3,8'-pyrido[4,3-d]pyrimidine]-7'-one (CID 170178525) is 5'-sulfanylidene-2'-(2,2,2-trifluoroethylamino)spiro[1,2-dihydroindene-3,8'-pyrido[4,3-d]pyrimidine]-7'-one.
What is the SMILES notation for 5'-sulfanylidene-2'-(2,2,2-trifluoroethylamino)spiro[1,2-dihydroindene-3,8'-pyrido[4,3-d]pyrimidine]-7'-one?
The canonical SMILES for 5'-sulfanylidene-2'-(2,2,2-trifluoroethylamino)spiro[1,2-dihydroindene-3,8'-pyrido[4,3-d]pyrimidine]-7'-one is O=C1NC(=S)c2cnc(NCC(F)(F)F)nc2C12CCc1ccccc12.
What is the InChIKey of 5'-sulfanylidene-2'-(2,2,2-trifluoroethylamino)spiro[1,2-dihydroindene-3,8'-pyrido[4,3-d]pyrimidine]-7'-one?
The InChIKey is CISONTXDZHEZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4OS/c18-17(19,20)8-22-15-21-7-10-12(23-15)16(14(25)24-13(10)26)6-5-9-3-1-2-4-11(9)16/h1-4,7H,5-6,8H2,(H,21,22,23)(H,24,25,26).
What are the key properties of 5'-sulfanylidene-2'-(2,2,2-trifluoroethylamino)spiro[1,2-dihydroindene-3,8'-pyrido[4,3-d]pyrimidine]-7'-one?
5'-sulfanylidene-2'-(2,2,2-trifluoroethylamino)spiro[1,2-dihydroindene-3,8'-pyrido[4,3-d]pyrimidine]-7'-one has a molecular weight of 378.38 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-sulfanylidene-2'-(2,2,2-trifluoroethylamino)spiro[1,2-dihydroindene-3,8'-pyrido[4,3-d]pyrimidine]-7'-one is sourced from PubChem (CID 170178525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).