(2'-methylsulfanyl-6-phenylmethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl) trifluoromethanesulfonate

C26H25F3N2O4S2 — CID 172803648

IUPAC(2'-methylsulfanyl-6-phenylmethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl) trifluoromethanesulfonate
SMILESCSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CCC1(CCCc3ccc(OCc4ccccc4)cc31)C2
InChIInChI=1S/C26H25F3N2O4S2/c1-36-24-30-22-15-25(13-11-20(22)23(31-24)35-37(32,33)26(27,28)29)12-5-8-18-9-10-19(14-21(18)25)34-16-17-6-3-2-4-7-17/h2-4,6-7,9-10,14H,5,8,11-13,15-16H2,1H3
InChIKeyRFBLASFJRHFSLT-UHFFFAOYSA-N
MW550.62 g/mol
LogP5.77
Rot. Bonds6

About (2'-methylsulfanyl-6-phenylmethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl) trifluoromethanesulfonate

(2'-methylsulfanyl-6-phenylmethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl) trifluoromethanesulfonate (PubChem CID 172803648) has the molecular formula C26H25F3N2O4S2 and a molecular weight of 550.62 g/mol. Its IUPAC name is (2'-methylsulfanyl-6-phenylmethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2'-methylsulfanyl-6-phenylmethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl) trifluoromethanesulfonate
PubChem CID172803648
Molecular FormulaC26H25F3N2O4S2
Molecular Weight550.62 g/mol
Exact Mass550.12
IUPAC Name(2'-methylsulfanyl-6-phenylmethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl) trifluoromethanesulfonate
SMILESCSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CCC1(CCCc3ccc(OCc4ccccc4)cc31)C2
InChIInChI=1S/C26H25F3N2O4S2/c1-36-24-30-22-15-25(13-11-20(22)23(31-24)35-37(32,33)26(27,28)29)12-5-8-18-9-10-19(14-21(18)25)34-16-17-6-3-2-4-7-17/h2-4,6-7,9-10,14H,5,8,11-13,15-16H2,1H3
InChIKeyRFBLASFJRHFSLT-UHFFFAOYSA-N
XLogP5.77
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.62
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2'-methylsulfanyl-6-phenylmethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-3,5,6,8-tetrahydroquinazoline]-4'-one
CID 167092978
4'-[(2R)-2-(methoxymethyl)-4-tritylpiperazin-1-yl]-2'-methylsulfanyl-6-phenylmethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]
CID 172686845
tert-butyl (2S)-2-(cyanomethyl)-4-(8-methyl-2'-methylsulfanyl-6-phenylmethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl)piperazine-1-carboxylate
CID 167092744
(6-phenylmethoxy-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate
CID 129096575
(2'-oxospiro[1,2-dihydroindene-3,1'-cyclopentane]-5-yl) trifluoromethanesulfonate
CID 166172229
methyl (1-methyl-7-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-yl) carbonate
CID 57285351
tert-butyl N-(4'-chloro-2-methylsulfanyl-4-phenylmethoxyspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-yl)carbamate
CID 171641125
ethyl 7-phenylmethoxy-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 59590499
methyl 4-phenylmethoxy-2-(trifluoromethylsulfonyloxy)benzoate
CID 10739136
[4-[(4-methoxyphenyl)methoxy]-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate
CID 86756631
tert-butyl 6-phenylmethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 139321101
1,1,4,4-tetramethyl-6-phenylmethoxy-2,3-dihydronaphthalene
CID 91488860

Frequently Asked Questions

What is the IUPAC name of (2'-methylsulfanyl-6-phenylmethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl) trifluoromethanesulfonate?
The IUPAC name of (2'-methylsulfanyl-6-phenylmethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl) trifluoromethanesulfonate (CID 172803648) is (2'-methylsulfanyl-6-phenylmethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2'-methylsulfanyl-6-phenylmethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl) trifluoromethanesulfonate?
The canonical SMILES for (2'-methylsulfanyl-6-phenylmethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl) trifluoromethanesulfonate is CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CCC1(CCCc3ccc(OCc4ccccc4)cc31)C2.
What is the InChIKey of (2'-methylsulfanyl-6-phenylmethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl) trifluoromethanesulfonate?
The InChIKey is RFBLASFJRHFSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O4S2/c1-36-24-30-22-15-25(13-11-20(22)23(31-24)35-37(32,33)26(27,28)29)12-5-8-18-9-10-19(14-21(18)25)34-16-17-6-3-2-4-7-17/h2-4,6-7,9-10,14H,5,8,11-13,15-16H2,1H3.
What are the key properties of (2'-methylsulfanyl-6-phenylmethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl) trifluoromethanesulfonate?
(2'-methylsulfanyl-6-phenylmethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl) trifluoromethanesulfonate has a molecular weight of 550.62 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2'-methylsulfanyl-6-phenylmethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl) trifluoromethanesulfonate is sourced from PubChem (CID 172803648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).