(1S,1aS,6bR)-3-[[(2R)-3-[[1-(1-benzothiophen-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]methyl]-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid

C26H28FNO5S — CID 118181518

IUPAC(1S,1aS,6bR)-3-[[(2R)-3-[[1-(1-benzothiophen-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]methyl]-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
SMILESCC(C)(Cc1ccc2sccc2c1)NC[C@@H](O)COCc1cc(F)cc2c1O[C@@H]1[C@@H](C(=O)O)[C@H]21
InChIInChI=1S/C26H28FNO5S/c1-26(2,10-14-3-4-20-15(7-14)5-6-34-20)28-11-18(29)13-32-12-16-8-17(27)9-19-21-22(25(30)31)24(21)33-23(16)19/h3-9,18,21-22,24,28-29H,10-13H2,1-2H3,(H,30,31)/t18-,21+,22+,24+/m1/s1
InChIKeyDBWFYNSKSFEXHE-VPJOFFEXSA-N
MW485.58 g/mol
LogP4.09
Rot. Bonds10

About (1S,1aS,6bR)-3-[[(2R)-3-[[1-(1-benzothiophen-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]methyl]-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid

(1S,1aS,6bR)-3-[[(2R)-3-[[1-(1-benzothiophen-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]methyl]-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid (PubChem CID 118181518) has the molecular formula C26H28FNO5S and a molecular weight of 485.58 g/mol. Its IUPAC name is (1S,1aS,6bR)-3-[[(2R)-3-[[1-(1-benzothiophen-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]methyl]-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid.

Molecular Properties

Compound Name(1S,1aS,6bR)-3-[[(2R)-3-[[1-(1-benzothiophen-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]methyl]-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
PubChem CID118181518
Molecular FormulaC26H28FNO5S
Molecular Weight485.58 g/mol
Exact Mass485.17
IUPAC Name(1S,1aS,6bR)-3-[[(2R)-3-[[1-(1-benzothiophen-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]methyl]-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
SMILESCC(C)(Cc1ccc2sccc2c1)NC[C@@H](O)COCc1cc(F)cc2c1O[C@@H]1[C@@H](C(=O)O)[C@H]21
InChIInChI=1S/C26H28FNO5S/c1-26(2,10-14-3-4-20-15(7-14)5-6-34-20)28-11-18(29)13-32-12-16-8-17(27)9-19-21-22(25(30)31)24(21)33-23(16)19/h3-9,18,21-22,24,28-29H,10-13H2,1-2H3,(H,30,31)/t18-,21+,22+,24+/m1/s1
InChIKeyDBWFYNSKSFEXHE-VPJOFFEXSA-N
XLogP4.09
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,1aS,6bR)-3-[[(2R)-3-[[1-(1-benzothiophen-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]methyl]-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,1aS,6bR)-3-[[(2R)-3-[[1-(1-benzothiophen-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]methyl]-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
The IUPAC name of (1S,1aS,6bR)-3-[[(2R)-3-[[1-(1-benzothiophen-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]methyl]-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid (CID 118181518) is (1S,1aS,6bR)-3-[[(2R)-3-[[1-(1-benzothiophen-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]methyl]-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid.
What is the SMILES notation for (1S,1aS,6bR)-3-[[(2R)-3-[[1-(1-benzothiophen-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]methyl]-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
The canonical SMILES for (1S,1aS,6bR)-3-[[(2R)-3-[[1-(1-benzothiophen-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]methyl]-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid is CC(C)(Cc1ccc2sccc2c1)NC[C@@H](O)COCc1cc(F)cc2c1O[C@@H]1[C@@H](C(=O)O)[C@H]21.
What is the InChIKey of (1S,1aS,6bR)-3-[[(2R)-3-[[1-(1-benzothiophen-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]methyl]-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
The InChIKey is DBWFYNSKSFEXHE-VPJOFFEXSA-N. The full InChI is InChI=1S/C26H28FNO5S/c1-26(2,10-14-3-4-20-15(7-14)5-6-34-20)28-11-18(29)13-32-12-16-8-17(27)9-19-21-22(25(30)31)24(21)33-23(16)19/h3-9,18,21-22,24,28-29H,10-13H2,1-2H3,(H,30,31)/t18-,21+,22+,24+/m1/s1.
What are the key properties of (1S,1aS,6bR)-3-[[(2R)-3-[[1-(1-benzothiophen-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]methyl]-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
(1S,1aS,6bR)-3-[[(2R)-3-[[1-(1-benzothiophen-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]methyl]-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid has a molecular weight of 485.58 g/mol, XLogP of 4.09, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,1aS,6bR)-3-[[(2R)-3-[[1-(1-benzothiophen-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]methyl]-5-fluoro-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid is sourced from PubChem (CID 118181518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).