[5-ethyl-4-[[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]quinazolin-7-yl]imino-dimethyl-oxo-λ6-sulfane

C23H26FN3O3S — CID 160728549

IUPAC[5-ethyl-4-[[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]quinazolin-7-yl]imino-dimethyl-oxo-λ6-sulfane
SMILESCCc1cc(N=S(C)(C)=O)cc2ncnc(Cc3ccc(F)cc3O[C@H]3CCOC3)c12
InChIInChI=1S/C23H26FN3O3S/c1-4-15-9-18(27-31(2,3)28)12-21-23(15)20(25-14-26-21)10-16-5-6-17(24)11-22(16)30-19-7-8-29-13-19/h5-6,9,11-12,14,19H,4,7-8,10,13H2,1-3H3/t19-/m0/s1
InChIKeyRUAJNRWSTJPATO-IBGZPJMESA-N
MW443.54 g/mol
LogP4.45
Rot. Bonds6

About [5-ethyl-4-[[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]quinazolin-7-yl]imino-dimethyl-oxo-λ6-sulfane

[5-ethyl-4-[[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]quinazolin-7-yl]imino-dimethyl-oxo-λ6-sulfane (PubChem CID 160728549) has the molecular formula C23H26FN3O3S and a molecular weight of 443.54 g/mol. Its IUPAC name is [5-ethyl-4-[[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]quinazolin-7-yl]imino-dimethyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[5-ethyl-4-[[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]quinazolin-7-yl]imino-dimethyl-oxo-λ6-sulfane
PubChem CID160728549
Molecular FormulaC23H26FN3O3S
Molecular Weight443.54 g/mol
Exact Mass443.17
IUPAC Name[5-ethyl-4-[[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]quinazolin-7-yl]imino-dimethyl-oxo-λ6-sulfane
SMILESCCc1cc(N=S(C)(C)=O)cc2ncnc(Cc3ccc(F)cc3O[C@H]3CCOC3)c12
InChIInChI=1S/C23H26FN3O3S/c1-4-15-9-18(27-31(2,3)28)12-21-23(15)20(25-14-26-21)10-16-5-6-17(24)11-22(16)30-19-7-8-29-13-19/h5-6,9,11-12,14,19H,4,7-8,10,13H2,1-3H3/t19-/m0/s1
InChIKeyRUAJNRWSTJPATO-IBGZPJMESA-N
XLogP4.45
TPSA73.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-ethyl-4-[[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]quinazolin-7-yl]imino-dimethyl-oxo-λ6-sulfane?
The IUPAC name of [5-ethyl-4-[[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]quinazolin-7-yl]imino-dimethyl-oxo-λ6-sulfane (CID 160728549) is [5-ethyl-4-[[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]quinazolin-7-yl]imino-dimethyl-oxo-λ6-sulfane.
What is the SMILES notation for [5-ethyl-4-[[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]quinazolin-7-yl]imino-dimethyl-oxo-λ6-sulfane?
The canonical SMILES for [5-ethyl-4-[[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]quinazolin-7-yl]imino-dimethyl-oxo-λ6-sulfane is CCc1cc(N=S(C)(C)=O)cc2ncnc(Cc3ccc(F)cc3O[C@H]3CCOC3)c12.
What is the InChIKey of [5-ethyl-4-[[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]quinazolin-7-yl]imino-dimethyl-oxo-λ6-sulfane?
The InChIKey is RUAJNRWSTJPATO-IBGZPJMESA-N. The full InChI is InChI=1S/C23H26FN3O3S/c1-4-15-9-18(27-31(2,3)28)12-21-23(15)20(25-14-26-21)10-16-5-6-17(24)11-22(16)30-19-7-8-29-13-19/h5-6,9,11-12,14,19H,4,7-8,10,13H2,1-3H3/t19-/m0/s1.
What are the key properties of [5-ethyl-4-[[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]quinazolin-7-yl]imino-dimethyl-oxo-λ6-sulfane?
[5-ethyl-4-[[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]quinazolin-7-yl]imino-dimethyl-oxo-λ6-sulfane has a molecular weight of 443.54 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethyl-4-[[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]quinazolin-7-yl]imino-dimethyl-oxo-λ6-sulfane is sourced from PubChem (CID 160728549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).