[(7S)-4'-chloro-3'-methyl-2-methylsulfanylspiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl] trifluoromethanesulfonate

C19H16ClF3N2O3S2 — CID 172798002

IUPAC[(7S)-4'-chloro-3'-methyl-2-methylsulfanylspiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl] trifluoromethanesulfonate
SMILESCSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CC[C@@]1(C=C(C)c3c(Cl)cccc31)C2
InChIInChI=1S/C19H16ClF3N2O3S2/c1-10-8-18(12-4-3-5-13(20)15(10)12)7-6-11-14(9-18)24-17(29-2)25-16(11)28-30(26,27)19(21,22)23/h3-5,8H,6-7,9H2,1-2H3/t18-/m1/s1
InChIKeyQLXYSZFNVXPTPB-GOSISDBHSA-N
MW476.93 g/mol
LogP4.92
Rot. Bonds3

About [(7S)-4'-chloro-3'-methyl-2-methylsulfanylspiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl] trifluoromethanesulfonate

[(7S)-4'-chloro-3'-methyl-2-methylsulfanylspiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl] trifluoromethanesulfonate (PubChem CID 172798002) has the molecular formula C19H16ClF3N2O3S2 and a molecular weight of 476.93 g/mol. Its IUPAC name is [(7S)-4'-chloro-3'-methyl-2-methylsulfanylspiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(7S)-4'-chloro-3'-methyl-2-methylsulfanylspiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl] trifluoromethanesulfonate
PubChem CID172798002
Molecular FormulaC19H16ClF3N2O3S2
Molecular Weight476.93 g/mol
Exact Mass476.02
IUPAC Name[(7S)-4'-chloro-3'-methyl-2-methylsulfanylspiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl] trifluoromethanesulfonate
SMILESCSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CC[C@@]1(C=C(C)c3c(Cl)cccc31)C2
InChIInChI=1S/C19H16ClF3N2O3S2/c1-10-8-18(12-4-3-5-13(20)15(10)12)7-6-11-14(9-18)24-17(29-2)25-16(11)28-30(26,27)19(21,22)23/h3-5,8H,6-7,9H2,1-2H3/t18-/m1/s1
InChIKeyQLXYSZFNVXPTPB-GOSISDBHSA-N
XLogP4.92
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.93
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(7S)-4'-chloro-3'-methyl-2-methylsulfanylspiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl] trifluoromethanesulfonate?
The IUPAC name of [(7S)-4'-chloro-3'-methyl-2-methylsulfanylspiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl] trifluoromethanesulfonate (CID 172798002) is [(7S)-4'-chloro-3'-methyl-2-methylsulfanylspiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(7S)-4'-chloro-3'-methyl-2-methylsulfanylspiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [(7S)-4'-chloro-3'-methyl-2-methylsulfanylspiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl] trifluoromethanesulfonate is CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CC[C@@]1(C=C(C)c3c(Cl)cccc31)C2.
What is the InChIKey of [(7S)-4'-chloro-3'-methyl-2-methylsulfanylspiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl] trifluoromethanesulfonate?
The InChIKey is QLXYSZFNVXPTPB-GOSISDBHSA-N. The full InChI is InChI=1S/C19H16ClF3N2O3S2/c1-10-8-18(12-4-3-5-13(20)15(10)12)7-6-11-14(9-18)24-17(29-2)25-16(11)28-30(26,27)19(21,22)23/h3-5,8H,6-7,9H2,1-2H3/t18-/m1/s1.
What are the key properties of [(7S)-4'-chloro-3'-methyl-2-methylsulfanylspiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl] trifluoromethanesulfonate?
[(7S)-4'-chloro-3'-methyl-2-methylsulfanylspiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl] trifluoromethanesulfonate has a molecular weight of 476.93 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-4'-chloro-3'-methyl-2-methylsulfanylspiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 172798002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).