(2S)-4-[4-fluoro-5-[4-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]butan-2-yloxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid

C33H34F2O9S2 — CID 159925671

IUPAC(2S)-4-[4-fluoro-5-[4-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]butan-2-yloxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
SMILESCOc1cc2sc(C(=O)C[C@H](C)C(C)=O)cc2c(F)c1OCCC(C)Oc1c(OC)cc2sc(C(=O)C[C@H](C)C(=O)O)cc2c1F
InChIInChI=1S/C33H34F2O9S2/c1-15(18(4)36)9-21(37)27-11-19-25(45-27)13-23(41-5)31(29(19)34)43-8-7-17(3)44-32-24(42-6)14-26-20(30(32)35)12-28(46-26)22(38)10-16(2)33(39)40/h11-17H,7-10H2,1-6H3,(H,39,40)/t15-,16-,17?/m0/s1
InChIKeyPEEHAYXBHAYBKM-PYNWJHIZSA-N
MW676.76 g/mol
LogP7.74
Rot. Bonds16

About (2S)-4-[4-fluoro-5-[4-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]butan-2-yloxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid

(2S)-4-[4-fluoro-5-[4-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]butan-2-yloxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid (PubChem CID 159925671) has the molecular formula C33H34F2O9S2 and a molecular weight of 676.76 g/mol. Its IUPAC name is (2S)-4-[4-fluoro-5-[4-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]butan-2-yloxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-[4-fluoro-5-[4-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]butan-2-yloxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
PubChem CID159925671
Molecular FormulaC33H34F2O9S2
Molecular Weight676.76 g/mol
Exact Mass676.16
IUPAC Name(2S)-4-[4-fluoro-5-[4-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]butan-2-yloxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
SMILESCOc1cc2sc(C(=O)C[C@H](C)C(C)=O)cc2c(F)c1OCCC(C)Oc1c(OC)cc2sc(C(=O)C[C@H](C)C(=O)O)cc2c1F
InChIInChI=1S/C33H34F2O9S2/c1-15(18(4)36)9-21(37)27-11-19-25(45-27)13-23(41-5)31(29(19)34)43-8-7-17(3)44-32-24(42-6)14-26-20(30(32)35)12-28(46-26)22(38)10-16(2)33(39)40/h11-17H,7-10H2,1-6H3,(H,39,40)/t15-,16-,17?/m0/s1
InChIKeyPEEHAYXBHAYBKM-PYNWJHIZSA-N
XLogP7.74
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.76
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (2S)-4-[4-fluoro-5-[4-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]butan-2-yloxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic 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 (2S)-4-[4-fluoro-5-[4-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]butan-2-yloxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?
The IUPAC name of (2S)-4-[4-fluoro-5-[4-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]butan-2-yloxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid (CID 159925671) is (2S)-4-[4-fluoro-5-[4-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]butan-2-yloxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-[4-fluoro-5-[4-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]butan-2-yloxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-[4-fluoro-5-[4-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]butan-2-yloxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid is COc1cc2sc(C(=O)C[C@H](C)C(C)=O)cc2c(F)c1OCCC(C)Oc1c(OC)cc2sc(C(=O)C[C@H](C)C(=O)O)cc2c1F.
What is the InChIKey of (2S)-4-[4-fluoro-5-[4-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]butan-2-yloxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?
The InChIKey is PEEHAYXBHAYBKM-PYNWJHIZSA-N. The full InChI is InChI=1S/C33H34F2O9S2/c1-15(18(4)36)9-21(37)27-11-19-25(45-27)13-23(41-5)31(29(19)34)43-8-7-17(3)44-32-24(42-6)14-26-20(30(32)35)12-28(46-26)22(38)10-16(2)33(39)40/h11-17H,7-10H2,1-6H3,(H,39,40)/t15-,16-,17?/m0/s1.
What are the key properties of (2S)-4-[4-fluoro-5-[4-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]butan-2-yloxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?
(2S)-4-[4-fluoro-5-[4-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]butan-2-yloxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid has a molecular weight of 676.76 g/mol, XLogP of 7.74, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[4-fluoro-5-[4-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]butan-2-yloxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 159925671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).