(2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid

C31H33ClFNO10S — CID 171422897

IUPAC(2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
SMILESCOc1cc2c(c(Cl)c1OCCCOc1c(OC)cc3sc(C(=O)C[C@H](C)C(=O)O)cc3c1F)CN(C(=O)C[C@H](C)C(=O)O)C2
InChIInChI=1S/C31H33ClFNO10S/c1-15(30(37)38)8-20(35)24-11-18-23(45-24)12-22(42-4)29(27(18)33)44-7-5-6-43-28-21(41-3)10-17-13-34(14-19(17)26(28)32)25(36)9-16(2)31(39)40/h10-12,15-16H,5-9,13-14H2,1-4H3,(H,37,38)(H,39,40)/t15-,16-/m0/s1
InChIKeyKJPQEMCEPOEIJA-HOTGVXAUSA-N
MW666.12 g/mol
LogP5.81
Rot. Bonds15

About (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid

(2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid (PubChem CID 171422897) has the molecular formula C31H33ClFNO10S and a molecular weight of 666.12 g/mol. Its IUPAC name is (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
PubChem CID171422897
Molecular FormulaC31H33ClFNO10S
Molecular Weight666.12 g/mol
Exact Mass665.15
IUPAC Name(2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
SMILESCOc1cc2c(c(Cl)c1OCCCOc1c(OC)cc3sc(C(=O)C[C@H](C)C(=O)O)cc3c1F)CN(C(=O)C[C@H](C)C(=O)O)C2
InChIInChI=1S/C31H33ClFNO10S/c1-15(30(37)38)8-20(35)24-11-18-23(45-24)12-22(42-4)29(27(18)33)44-7-5-6-43-28-21(41-3)10-17-13-34(14-19(17)26(28)32)25(36)9-16(2)31(39)40/h10-12,15-16H,5-9,13-14H2,1-4H3,(H,37,38)(H,39,40)/t15-,16-/m0/s1
InChIKeyKJPQEMCEPOEIJA-HOTGVXAUSA-N
XLogP5.81
TPSA148.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.12
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?
The IUPAC name of (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid (CID 171422897) is (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid is COc1cc2c(c(Cl)c1OCCCOc1c(OC)cc3sc(C(=O)C[C@H](C)C(=O)O)cc3c1F)CN(C(=O)C[C@H](C)C(=O)O)C2.
What is the InChIKey of (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?
The InChIKey is KJPQEMCEPOEIJA-HOTGVXAUSA-N. The full InChI is InChI=1S/C31H33ClFNO10S/c1-15(30(37)38)8-20(35)24-11-18-23(45-24)12-22(42-4)29(27(18)33)44-7-5-6-43-28-21(41-3)10-17-13-34(14-19(17)26(28)32)25(36)9-16(2)31(39)40/h10-12,15-16H,5-9,13-14H2,1-4H3,(H,37,38)(H,39,40)/t15-,16-/m0/s1.
What are the key properties of (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?
(2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid has a molecular weight of 666.12 g/mol, XLogP of 5.81, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-chloro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 171422897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).