ethyl 4-[5-methoxy-6-[3-[[5-methoxy-2-[methyl-[(1-methylpyrazol-3-yl)methyl]carbamoyl]-1-benzothiophen-6-yl]oxy]propoxy]-1-benzothiophen-2-yl]-4-oxobutanoate

C34H37N3O8S2 — CID 164776100

About ethyl 4-[5-methoxy-6-[3-[[5-methoxy-2-[methyl-[(1-methylpyrazol-3-yl)methyl]carbamoyl]-1-benzothiophen-6-yl]oxy]propoxy]-1-benzothiophen-2-yl]-4-oxobutanoate

ethyl 4-[5-methoxy-6-[3-[[5-methoxy-2-[methyl-[(1-methylpyrazol-3-yl)methyl]carbamoyl]-1-benzothiophen-6-yl]oxy]propoxy]-1-benzothiophen-2-yl]-4-oxobutanoate (PubChem CID 164776100) has the molecular formula C34H37N3O8S2 and a molecular weight of 679.82 g/mol. Its IUPAC name is ethyl 4-[5-methoxy-6-[3-[[5-methoxy-2-[methyl-[(1-methylpyrazol-3-yl)methyl]carbamoyl]-1-benzothiophen-6-yl]oxy]propoxy]-1-benzothiophen-2-yl]-4-oxobutanoate.

Molecular Properties

• Compound Name: ethyl 4-[5-methoxy-6-[3-[[5-methoxy-2-[methyl-[(1-methylpyrazol-3-yl)methyl]carbamoyl]-1-benzothiophen-6-yl]oxy]propoxy]-1-benzothiophen-2-yl]-4-oxobutanoate
• PubChem CID: 164776100
• Molecular Formula: C34H37N3O8S2
• Molecular Weight: 679.82 g/mol
• Exact Mass: 679.20
• IUPAC Name: ethyl 4-[5-methoxy-6-[3-[[5-methoxy-2-[methyl-[(1-methylpyrazol-3-yl)methyl]carbamoyl]-1-benzothiophen-6-yl]oxy]propoxy]-1-benzothiophen-2-yl]-4-oxobutanoate
• SMILES: CCOC(=O)CCC(=O)c1cc2cc(OC)c(OCCCOc3cc4sc(C(=O)N(C)Cc5ccn(C)n5)cc4cc3OC)cc2s1
• InChI: InChI=1S/C34H37N3O8S2/c1-6-43-33(39)9-8-24(38)31-16-21-14-25(41-4)27(18-29(21)46-31)44-12-7-13-45-28-19-30-22(15-26(28)42-5)17-32(47-30)34(40)36(2)20-23-10-11-37(3)35-23/h10-11,14-19H,6-9,12-13,20H2,1-5H3
• InChIKey: IFKHLSXDLCRROH-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 118.42 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	679.82
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-methoxy-6-[3-[[5-methoxy-2-[methyl-[(1-methylpyrazol-3-yl)methyl]carbamoyl]-1-benzothiophen-6-yl]oxy]propoxy]-1-benzothiophen-2-yl]-4-oxobutanoate?

The IUPAC name of ethyl 4-[5-methoxy-6-[3-[[5-methoxy-2-[methyl-[(1-methylpyrazol-3-yl)methyl]carbamoyl]-1-benzothiophen-6-yl]oxy]propoxy]-1-benzothiophen-2-yl]-4-oxobutanoate (CID 164776100) is ethyl 4-[5-methoxy-6-[3-[[5-methoxy-2-[methyl-[(1-methylpyrazol-3-yl)methyl]carbamoyl]-1-benzothiophen-6-yl]oxy]propoxy]-1-benzothiophen-2-yl]-4-oxobutanoate.

What is the SMILES notation for ethyl 4-[5-methoxy-6-[3-[[5-methoxy-2-[methyl-[(1-methylpyrazol-3-yl)methyl]carbamoyl]-1-benzothiophen-6-yl]oxy]propoxy]-1-benzothiophen-2-yl]-4-oxobutanoate?

The canonical SMILES for ethyl 4-[5-methoxy-6-[3-[[5-methoxy-2-[methyl-[(1-methylpyrazol-3-yl)methyl]carbamoyl]-1-benzothiophen-6-yl]oxy]propoxy]-1-benzothiophen-2-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)c1cc2cc(OC)c(OCCCOc3cc4sc(C(=O)N(C)Cc5ccn(C)n5)cc4cc3OC)cc2s1.

What is the InChIKey of ethyl 4-[5-methoxy-6-[3-[[5-methoxy-2-[methyl-[(1-methylpyrazol-3-yl)methyl]carbamoyl]-1-benzothiophen-6-yl]oxy]propoxy]-1-benzothiophen-2-yl]-4-oxobutanoate?

The InChIKey is IFKHLSXDLCRROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O8S2/c1-6-43-33(39)9-8-24(38)31-16-21-14-25(41-4)27(18-29(21)46-31)44-12-7-13-45-28-19-30-22(15-26(28)42-5)17-32(47-30)34(40)36(2)20-23-10-11-37(3)35-23/h10-11,14-19H,6-9,12-13,20H2,1-5H3.

What are the key properties of ethyl 4-[5-methoxy-6-[3-[[5-methoxy-2-[methyl-[(1-methylpyrazol-3-yl)methyl]carbamoyl]-1-benzothiophen-6-yl]oxy]propoxy]-1-benzothiophen-2-yl]-4-oxobutanoate?

ethyl 4-[5-methoxy-6-[3-[[5-methoxy-2-[methyl-[(1-methylpyrazol-3-yl)methyl]carbamoyl]-1-benzothiophen-6-yl]oxy]propoxy]-1-benzothiophen-2-yl]-4-oxobutanoate has a molecular weight of 679.82 g/mol, XLogP of 6.51, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[5-methoxy-6-[3-[[5-methoxy-2-[methyl-[(1-methylpyrazol-3-yl)methyl]carbamoyl]-1-benzothiophen-6-yl]oxy]propoxy]-1-benzothiophen-2-yl]-4-oxobutanoate is sourced from PubChem (CID 164776100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).