(2S)-4-[5-[2-[[2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]ethyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid

C30H30O9S2 — CID 139531881

IUPAC(2S)-4-[5-[2-[[2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]ethyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
SMILESCOc1cc2sc(C(=O)C[C@H](C)C(=O)O)cc2cc1CCOc1cc2cc(C(=O)C[C@H](C)C(=O)O)sc2cc1OC
InChIInChI=1S/C30H30O9S2/c1-15(29(33)34)7-20(31)27-11-18-9-17(22(37-3)13-25(18)40-27)5-6-39-24-10-19-12-28(21(32)8-16(2)30(35)36)41-26(19)14-23(24)38-4/h9-16H,5-8H2,1-4H3,(H,33,34)(H,35,36)/t15-,16-/m0/s1
InChIKeyMWBDQVPBXAHGEK-HOTGVXAUSA-N
MW598.70 g/mol
LogP6.34
Rot. Bonds14

About (2S)-4-[5-[2-[[2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]ethyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid

(2S)-4-[5-[2-[[2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]ethyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid (PubChem CID 139531881) has the molecular formula C30H30O9S2 and a molecular weight of 598.70 g/mol. Its IUPAC name is (2S)-4-[5-[2-[[2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]ethyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-[5-[2-[[2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]ethyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
PubChem CID139531881
Molecular FormulaC30H30O9S2
Molecular Weight598.70 g/mol
Exact Mass598.13
IUPAC Name(2S)-4-[5-[2-[[2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]ethyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
SMILESCOc1cc2sc(C(=O)C[C@H](C)C(=O)O)cc2cc1CCOc1cc2cc(C(=O)C[C@H](C)C(=O)O)sc2cc1OC
InChIInChI=1S/C30H30O9S2/c1-15(29(33)34)7-20(31)27-11-18-9-17(22(37-3)13-25(18)40-27)5-6-39-24-10-19-12-28(21(32)8-16(2)30(35)36)41-26(19)14-23(24)38-4/h9-16H,5-8H2,1-4H3,(H,33,34)(H,35,36)/t15-,16-/m0/s1
InChIKeyMWBDQVPBXAHGEK-HOTGVXAUSA-N
XLogP6.34
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.70
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-4-[5-[2-[[2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]ethyl]-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-[2-[[2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]ethyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?
The IUPAC name of (2S)-4-[5-[2-[[2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]ethyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid (CID 139531881) is (2S)-4-[5-[2-[[2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]ethyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-[5-[2-[[2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]ethyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-[5-[2-[[2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]ethyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid is COc1cc2sc(C(=O)C[C@H](C)C(=O)O)cc2cc1CCOc1cc2cc(C(=O)C[C@H](C)C(=O)O)sc2cc1OC.
What is the InChIKey of (2S)-4-[5-[2-[[2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]ethyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?
The InChIKey is MWBDQVPBXAHGEK-HOTGVXAUSA-N. The full InChI is InChI=1S/C30H30O9S2/c1-15(29(33)34)7-20(31)27-11-18-9-17(22(37-3)13-25(18)40-27)5-6-39-24-10-19-12-28(21(32)8-16(2)30(35)36)41-26(19)14-23(24)38-4/h9-16H,5-8H2,1-4H3,(H,33,34)(H,35,36)/t15-,16-/m0/s1.
What are the key properties of (2S)-4-[5-[2-[[2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]ethyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?
(2S)-4-[5-[2-[[2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]ethyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid has a molecular weight of 598.70 g/mol, XLogP of 6.34, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[5-[2-[[2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]ethyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 139531881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).