ethane;methyl 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(5-oxooxolan-2-yl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoate

C34H38F2O9S2 — CID 170613996

IUPACethane;methyl 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(5-oxooxolan-2-yl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoate
SMILESCC.COC(=O)C(C)(C)CC(=O)c1cc2c(F)c(OCCCOc3c(OC)cc4sc(C5CCC(=O)O5)cc4c3F)c(OC)cc2s1
InChIInChI=1S/C32H32F2O9S2.C2H6/c1-32(2,31(37)40-5)15-18(35)24-11-16-22(44-24)13-20(38-3)29(27(16)33)41-9-6-10-42-30-21(39-4)14-23-17(28(30)34)12-25(45-23)19-7-8-26(36)43-19;1-2/h11-14,19H,6-10,15H2,1-5H3;1-2H3
InChIKeyAFVXTDMQJWXBRQ-UHFFFAOYSA-N
MW692.80 g/mol
LogP8.44
Rot. Bonds13

About ethane;methyl 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(5-oxooxolan-2-yl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoate

ethane;methyl 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(5-oxooxolan-2-yl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoate (PubChem CID 170613996) has the molecular formula C34H38F2O9S2 and a molecular weight of 692.80 g/mol. Its IUPAC name is ethane;methyl 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(5-oxooxolan-2-yl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoate.

Molecular Properties

Compound Nameethane;methyl 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(5-oxooxolan-2-yl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoate
PubChem CID170613996
Molecular FormulaC34H38F2O9S2
Molecular Weight692.80 g/mol
Exact Mass692.19
IUPAC Nameethane;methyl 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(5-oxooxolan-2-yl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoate
SMILESCC.COC(=O)C(C)(C)CC(=O)c1cc2c(F)c(OCCCOc3c(OC)cc4sc(C5CCC(=O)O5)cc4c3F)c(OC)cc2s1
InChIInChI=1S/C32H32F2O9S2.C2H6/c1-32(2,31(37)40-5)15-18(35)24-11-16-22(44-24)13-20(38-3)29(27(16)33)41-9-6-10-42-30-21(39-4)14-23-17(28(30)34)12-25(45-23)19-7-8-26(36)43-19;1-2/h11-14,19H,6-10,15H2,1-5H3;1-2H3
InChIKeyAFVXTDMQJWXBRQ-UHFFFAOYSA-N
XLogP8.44
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500692.80
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethane;methyl 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(5-oxooxolan-2-yl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(5-oxooxolan-2-yl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoate?
The IUPAC name of ethane;methyl 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(5-oxooxolan-2-yl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoate (CID 170613996) is ethane;methyl 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(5-oxooxolan-2-yl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoate.
What is the SMILES notation for ethane;methyl 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(5-oxooxolan-2-yl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoate?
The canonical SMILES for ethane;methyl 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(5-oxooxolan-2-yl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoate is CC.COC(=O)C(C)(C)CC(=O)c1cc2c(F)c(OCCCOc3c(OC)cc4sc(C5CCC(=O)O5)cc4c3F)c(OC)cc2s1.
What is the InChIKey of ethane;methyl 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(5-oxooxolan-2-yl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoate?
The InChIKey is AFVXTDMQJWXBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2O9S2.C2H6/c1-32(2,31(37)40-5)15-18(35)24-11-16-22(44-24)13-20(38-3)29(27(16)33)41-9-6-10-42-30-21(39-4)14-23-17(28(30)34)12-25(45-23)19-7-8-26(36)43-19;1-2/h11-14,19H,6-10,15H2,1-5H3;1-2H3.
What are the key properties of ethane;methyl 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(5-oxooxolan-2-yl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoate?
ethane;methyl 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(5-oxooxolan-2-yl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoate has a molecular weight of 692.80 g/mol, XLogP of 8.44, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(5-oxooxolan-2-yl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoate is sourced from PubChem (CID 170613996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).