[4-[[2-[[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]methyl]-5-methylquinazolin-7-yl]imino-cyclopropyl-methyl-oxo-λ6-sulfane

C26H28FN3O4S — CID 146696476

IUPAC[4-[[2-[[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]methyl]-5-methylquinazolin-7-yl]imino-cyclopropyl-methyl-oxo-λ6-sulfane
SMILESCc1cc(N=S(C)(=O)C2CC2)cc2ncnc(Cc3ccc(F)cc3O[C@@H]3CO[C@@H]4CCO[C@@H]43)c12
InChIInChI=1S/C26H28FN3O4S/c1-15-9-18(30-35(2,31)19-5-6-19)12-21-25(15)20(28-14-29-21)10-16-3-4-17(27)11-23(16)34-24-13-33-22-7-8-32-26(22)24/h3-4,9,11-12,14,19,22,24,26H,5-8,10,13H2,1-2H3/t22-,24-,26+,35?/m1/s1
InChIKeyQPCSOMPWIHIGON-LDUIWUTNSA-N
MW497.59 g/mol
LogP4.49
Rot. Bonds6

About [4-[[2-[[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]methyl]-5-methylquinazolin-7-yl]imino-cyclopropyl-methyl-oxo-λ6-sulfane

[4-[[2-[[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]methyl]-5-methylquinazolin-7-yl]imino-cyclopropyl-methyl-oxo-λ6-sulfane (PubChem CID 146696476) has the molecular formula C26H28FN3O4S and a molecular weight of 497.59 g/mol. Its IUPAC name is [4-[[2-[[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]methyl]-5-methylquinazolin-7-yl]imino-cyclopropyl-methyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[4-[[2-[[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]methyl]-5-methylquinazolin-7-yl]imino-cyclopropyl-methyl-oxo-λ6-sulfane
PubChem CID146696476
Molecular FormulaC26H28FN3O4S
Molecular Weight497.59 g/mol
Exact Mass497.18
IUPAC Name[4-[[2-[[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]methyl]-5-methylquinazolin-7-yl]imino-cyclopropyl-methyl-oxo-λ6-sulfane
SMILESCc1cc(N=S(C)(=O)C2CC2)cc2ncnc(Cc3ccc(F)cc3O[C@@H]3CO[C@@H]4CCO[C@@H]43)c12
InChIInChI=1S/C26H28FN3O4S/c1-15-9-18(30-35(2,31)19-5-6-19)12-21-25(15)20(28-14-29-21)10-16-3-4-17(27)11-23(16)34-24-13-33-22-7-8-32-26(22)24/h3-4,9,11-12,14,19,22,24,26H,5-8,10,13H2,1-2H3/t22-,24-,26+,35?/m1/s1
InChIKeyQPCSOMPWIHIGON-LDUIWUTNSA-N
XLogP4.49
TPSA82.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-[[2-[[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]methyl]-5-methylquinazolin-7-yl]imino-cyclopropyl-methyl-oxo-λ6-sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]methyl]-5-methylquinazolin-7-yl]imino-cyclopropyl-methyl-oxo-λ6-sulfane?
The IUPAC name of [4-[[2-[[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]methyl]-5-methylquinazolin-7-yl]imino-cyclopropyl-methyl-oxo-λ6-sulfane (CID 146696476) is [4-[[2-[[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]methyl]-5-methylquinazolin-7-yl]imino-cyclopropyl-methyl-oxo-λ6-sulfane.
What is the SMILES notation for [4-[[2-[[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]methyl]-5-methylquinazolin-7-yl]imino-cyclopropyl-methyl-oxo-λ6-sulfane?
The canonical SMILES for [4-[[2-[[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]methyl]-5-methylquinazolin-7-yl]imino-cyclopropyl-methyl-oxo-λ6-sulfane is Cc1cc(N=S(C)(=O)C2CC2)cc2ncnc(Cc3ccc(F)cc3O[C@@H]3CO[C@@H]4CCO[C@@H]43)c12.
What is the InChIKey of [4-[[2-[[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]methyl]-5-methylquinazolin-7-yl]imino-cyclopropyl-methyl-oxo-λ6-sulfane?
The InChIKey is QPCSOMPWIHIGON-LDUIWUTNSA-N. The full InChI is InChI=1S/C26H28FN3O4S/c1-15-9-18(30-35(2,31)19-5-6-19)12-21-25(15)20(28-14-29-21)10-16-3-4-17(27)11-23(16)34-24-13-33-22-7-8-32-26(22)24/h3-4,9,11-12,14,19,22,24,26H,5-8,10,13H2,1-2H3/t22-,24-,26+,35?/m1/s1.
What are the key properties of [4-[[2-[[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]methyl]-5-methylquinazolin-7-yl]imino-cyclopropyl-methyl-oxo-λ6-sulfane?
[4-[[2-[[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]methyl]-5-methylquinazolin-7-yl]imino-cyclopropyl-methyl-oxo-λ6-sulfane has a molecular weight of 497.59 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]methyl]-5-methylquinazolin-7-yl]imino-cyclopropyl-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 146696476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).