methyl 2-[5-[3-[[2-(4-ethoxy-4-oxobutanoyl)-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylate

C33H36FNO10S — CID 174228959

About methyl 2-[5-[3-[[2-(4-ethoxy-4-oxobutanoyl)-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylate

methyl 2-[5-[3-[[2-(4-ethoxy-4-oxobutanoyl)-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylate (PubChem CID 174228959) has the molecular formula C33H36FNO10S and a molecular weight of 657.71 g/mol. Its IUPAC name is methyl 2-[5-[3-[[2-(4-ethoxy-4-oxobutanoyl)-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[5-[3-[[2-(4-ethoxy-4-oxobutanoyl)-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylate
• PubChem CID: 174228959
• Molecular Formula: C33H36FNO10S
• Molecular Weight: 657.71 g/mol
• Exact Mass: 657.20
• IUPAC Name: methyl 2-[5-[3-[[2-(4-ethoxy-4-oxobutanoyl)-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylate
• SMILES: CCOC(=O)CCC(=O)N1Cc2cc(OC)c(OCCCOc3cc4cc(C(=O)C5CC5C(=O)OC)sc4cc3OC)c(F)c2C1
• InChI: InChI=1S/C33H36FNO10S/c1-5-43-29(37)8-7-28(36)35-16-19-12-25(41-3)32(30(34)22(19)17-35)45-10-6-9-44-24-11-18-13-27(46-26(18)15-23(24)40-2)31(38)20-14-21(20)33(39)42-4/h11-13,15,20-21H,5-10,14,16-17H2,1-4H3
• InChIKey: ZJYOMBSNSMXJQR-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 126.90 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	657.71
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[3-[[2-(4-ethoxy-4-oxobutanoyl)-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylate?

The IUPAC name of methyl 2-[5-[3-[[2-(4-ethoxy-4-oxobutanoyl)-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylate (CID 174228959) is methyl 2-[5-[3-[[2-(4-ethoxy-4-oxobutanoyl)-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylate.

What is the SMILES notation for methyl 2-[5-[3-[[2-(4-ethoxy-4-oxobutanoyl)-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylate?

The canonical SMILES for methyl 2-[5-[3-[[2-(4-ethoxy-4-oxobutanoyl)-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylate is CCOC(=O)CCC(=O)N1Cc2cc(OC)c(OCCCOc3cc4cc(C(=O)C5CC5C(=O)OC)sc4cc3OC)c(F)c2C1.

What is the InChIKey of methyl 2-[5-[3-[[2-(4-ethoxy-4-oxobutanoyl)-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylate?

The InChIKey is ZJYOMBSNSMXJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FNO10S/c1-5-43-29(37)8-7-28(36)35-16-19-12-25(41-3)32(30(34)22(19)17-35)45-10-6-9-44-24-11-18-13-27(46-26(18)15-23(24)40-2)31(38)20-14-21(20)33(39)42-4/h11-13,15,20-21H,5-10,14,16-17H2,1-4H3.

What are the key properties of methyl 2-[5-[3-[[2-(4-ethoxy-4-oxobutanoyl)-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylate?

methyl 2-[5-[3-[[2-(4-ethoxy-4-oxobutanoyl)-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylate has a molecular weight of 657.71 g/mol, XLogP of 5.08, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[3-[[2-(4-ethoxy-4-oxobutanoyl)-4-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 174228959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).