(2S)-1-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-3-[(2-fluorophenyl)methoxy]propan-2-ol

C20H18FNO4S — CID 31564175

IUPAC(2S)-1-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-3-[(2-fluorophenyl)methoxy]propan-2-ol
SMILESO=S1(=O)c2cccc3cccc(c23)N1C[C@H](O)COCc1ccccc1F
InChIInChI=1S/C20H18FNO4S/c21-17-8-2-1-5-15(17)12-26-13-16(23)11-22-18-9-3-6-14-7-4-10-19(20(14)18)27(22,24)25/h1-10,16,23H,11-13H2/t16-/m0/s1
InChIKeyKHKCTJAUXYBXTF-INIZCTEOSA-N
MW387.43 g/mol
LogP3.07
Rot. Bonds6

About (2S)-1-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-3-[(2-fluorophenyl)methoxy]propan-2-ol

(2S)-1-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-3-[(2-fluorophenyl)methoxy]propan-2-ol (PubChem CID 31564175) has the molecular formula C20H18FNO4S and a molecular weight of 387.43 g/mol. Its IUPAC name is (2S)-1-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-3-[(2-fluorophenyl)methoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-3-[(2-fluorophenyl)methoxy]propan-2-ol
PubChem CID31564175
Molecular FormulaC20H18FNO4S
Molecular Weight387.43 g/mol
Exact Mass387.09
IUPAC Name(2S)-1-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-3-[(2-fluorophenyl)methoxy]propan-2-ol
SMILESO=S1(=O)c2cccc3cccc(c23)N1C[C@H](O)COCc1ccccc1F
InChIInChI=1S/C20H18FNO4S/c21-17-8-2-1-5-15(17)12-26-13-16(23)11-22-18-9-3-6-14-7-4-10-19(20(14)18)27(22,24)25/h1-10,16,23H,11-13H2/t16-/m0/s1
InChIKeyKHKCTJAUXYBXTF-INIZCTEOSA-N
XLogP3.07
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-3-[(2-fluorophenyl)methoxy]propan-2-ol with MolForge

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Related Compounds

(2R)-1-[(2-chlorophenyl)methoxy]-3-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propan-2-ol
CID 31564179
1-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]benzo[cd]indol-2-one
CID 42891665
(2S)-1-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-4,4,4-trifluorobutan-2-ol
CID 99827735
(2R)-1-[(1S)-1-(4-chlorophenyl)ethoxy]-3-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propan-2-ol
CID 31564262
(2R)-1-(2,4-dichlorophenoxy)-3-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propan-2-ol
CID 31564124
(1R)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[2-(trifluoromethyl)phenyl]ethanol
CID 94866799
(2S)-1-[(2-fluorophenyl)methoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 2314434
1-[(2-fluorophenyl)methoxy]-3-(1,2,4-triazol-4-yl)propan-2-ol
CID 110877245
2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
CID 707076
(2R)-1-[(2-fluorophenyl)methoxy]-3-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 95352978
(2S)-1-[(2-fluorophenyl)methoxy]-3-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 95352976
3-benzyl-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 901103

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-3-[(2-fluorophenyl)methoxy]propan-2-ol?
The IUPAC name of (2S)-1-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-3-[(2-fluorophenyl)methoxy]propan-2-ol (CID 31564175) is (2S)-1-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-3-[(2-fluorophenyl)methoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-3-[(2-fluorophenyl)methoxy]propan-2-ol?
The canonical SMILES for (2S)-1-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-3-[(2-fluorophenyl)methoxy]propan-2-ol is O=S1(=O)c2cccc3cccc(c23)N1C[C@H](O)COCc1ccccc1F.
What is the InChIKey of (2S)-1-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-3-[(2-fluorophenyl)methoxy]propan-2-ol?
The InChIKey is KHKCTJAUXYBXTF-INIZCTEOSA-N. The full InChI is InChI=1S/C20H18FNO4S/c21-17-8-2-1-5-15(17)12-26-13-16(23)11-22-18-9-3-6-14-7-4-10-19(20(14)18)27(22,24)25/h1-10,16,23H,11-13H2/t16-/m0/s1.
What are the key properties of (2S)-1-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-3-[(2-fluorophenyl)methoxy]propan-2-ol?
(2S)-1-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-3-[(2-fluorophenyl)methoxy]propan-2-ol has a molecular weight of 387.43 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-3-[(2-fluorophenyl)methoxy]propan-2-ol is sourced from PubChem (CID 31564175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).