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

IUPACethyl 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
SMILESCCOC(=O)CCC(=O)c1cc2cc(OC)c(OCCCOc3cc4sc(C(=O)N(C)Cc5ccn(C)n5)cc4cc3OC)cc2s1
InChIInChI=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
InChIKeyIFKHLSXDLCRROH-UHFFFAOYSA-N
MW679.82 g/mol
LogP6.51
Rot. Bonds16

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 Nameethyl 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 CID164776100
Molecular FormulaC34H37N3O8S2
Molecular Weight679.82 g/mol
Exact Mass679.20
IUPAC Nameethyl 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
SMILESCCOC(=O)CCC(=O)c1cc2cc(OC)c(OCCCOc3cc4sc(C(=O)N(C)Cc5ccn(C)n5)cc4cc3OC)cc2s1
InChIInChI=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
InChIKeyIFKHLSXDLCRROH-UHFFFAOYSA-N
XLogP6.51
TPSA118.42 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500679.82
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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).