6-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylsulfanylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid

C27H34FNO5S — CID 122636745

About 6-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylsulfanylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid

6-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylsulfanylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid (PubChem CID 122636745) has the molecular formula C27H34FNO5S and a molecular weight of 503.64 g/mol. Its IUPAC name is 6-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylsulfanylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylsulfanylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
• PubChem CID: 122636745
• Molecular Formula: C27H34FNO5S
• Molecular Weight: 503.64 g/mol
• Exact Mass: 503.21
• IUPAC Name: 6-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylsulfanylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
• SMILES: CSc1ccc(CC(C)(C)NC[C@@H](O)CO[C@H](C)c2ccc(C)c3c2C2C(O3)C2C(=O)O)cc1F
• InChI: InChI=1S/C27H34FNO5S/c1-14-6-8-18(21-22-23(26(31)32)25(22)34-24(14)21)15(2)33-13-17(30)12-29-27(3,4)11-16-7-9-20(35-5)19(28)10-16/h6-10,15,17,22-23,25,29-30H,11-13H2,1-5H3,(H,31,32)/t15-,17-,22?,23?,25?/m1/s1
• InChIKey: KQHRSQLTCOTZSL-DRCQWPHHSA-N
• XLogP: 4.46
• TPSA: 88.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.64
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylsulfanylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?

The IUPAC name of 6-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylsulfanylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid (CID 122636745) is 6-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylsulfanylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid.

What is the SMILES notation for 6-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylsulfanylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?

The canonical SMILES for 6-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylsulfanylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid is CSc1ccc(CC(C)(C)NC[C@@H](O)CO[C@H](C)c2ccc(C)c3c2C2C(O3)C2C(=O)O)cc1F.

What is the InChIKey of 6-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylsulfanylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?

The InChIKey is KQHRSQLTCOTZSL-DRCQWPHHSA-N. The full InChI is InChI=1S/C27H34FNO5S/c1-14-6-8-18(21-22-23(26(31)32)25(22)34-24(14)21)15(2)33-13-17(30)12-29-27(3,4)11-16-7-9-20(35-5)19(28)10-16/h6-10,15,17,22-23,25,29-30H,11-13H2,1-5H3,(H,31,32)/t15-,17-,22?,23?,25?/m1/s1.

What are the key properties of 6-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylsulfanylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?

6-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylsulfanylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid has a molecular weight of 503.64 g/mol, XLogP of 4.46, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylsulfanylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid is sourced from PubChem (CID 122636745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).