bis[1-(methylamino)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl] (E)-but-2-enedioate

C40H38N2O6S2 — CID 68915328

IUPACbis[1-(methylamino)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl] (E)-but-2-enedioate
SMILESCNC(CC(Oc1cccc2ccccc12)c1cccs1)OC(=O)/C=C/C(=O)OC(CC(Oc1cccc2ccccc12)c1cccs1)NC
InChIInChI=1S/C40H38N2O6S2/c1-41-37(25-33(35-19-9-23-49-35)45-31-17-7-13-27-11-3-5-15-29(27)31)47-39(43)21-22-40(44)48-38(42-2)26-34(36-20-10-24-50-36)46-32-18-8-14-28-12-4-6-16-30(28)32/h3-24,33-34,37-38,41-42H,25-26H2,1-2H3/b22-21+
InChIKeyXPIHWEIEUIXSKS-QURGRASLSA-N
MW706.89 g/mol
LogP8.57
Rot. Bonds16

About bis[1-(methylamino)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl] (E)-but-2-enedioate

bis[1-(methylamino)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl] (E)-but-2-enedioate (PubChem CID 68915328) has the molecular formula C40H38N2O6S2 and a molecular weight of 706.89 g/mol. Its IUPAC name is bis[1-(methylamino)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[1-(methylamino)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl] (E)-but-2-enedioate
PubChem CID68915328
Molecular FormulaC40H38N2O6S2
Molecular Weight706.89 g/mol
Exact Mass706.22
IUPAC Namebis[1-(methylamino)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl] (E)-but-2-enedioate
SMILESCNC(CC(Oc1cccc2ccccc12)c1cccs1)OC(=O)/C=C/C(=O)OC(CC(Oc1cccc2ccccc12)c1cccs1)NC
InChIInChI=1S/C40H38N2O6S2/c1-41-37(25-33(35-19-9-23-49-35)45-31-17-7-13-27-11-3-5-15-29(27)31)47-39(43)21-22-40(44)48-38(42-2)26-34(36-20-10-24-50-36)46-32-18-8-14-28-12-4-6-16-30(28)32/h3-24,33-34,37-38,41-42H,25-26H2,1-2H3/b22-21+
InChIKeyXPIHWEIEUIXSKS-QURGRASLSA-N
XLogP8.57
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.89
LogP ≤ 58.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[1-(methylamino)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl] (E)-but-2-enedioate?
The IUPAC name of bis[1-(methylamino)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl] (E)-but-2-enedioate (CID 68915328) is bis[1-(methylamino)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl] (E)-but-2-enedioate.
What is the SMILES notation for bis[1-(methylamino)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl] (E)-but-2-enedioate?
The canonical SMILES for bis[1-(methylamino)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl] (E)-but-2-enedioate is CNC(CC(Oc1cccc2ccccc12)c1cccs1)OC(=O)/C=C/C(=O)OC(CC(Oc1cccc2ccccc12)c1cccs1)NC.
What is the InChIKey of bis[1-(methylamino)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl] (E)-but-2-enedioate?
The InChIKey is XPIHWEIEUIXSKS-QURGRASLSA-N. The full InChI is InChI=1S/C40H38N2O6S2/c1-41-37(25-33(35-19-9-23-49-35)45-31-17-7-13-27-11-3-5-15-29(27)31)47-39(43)21-22-40(44)48-38(42-2)26-34(36-20-10-24-50-36)46-32-18-8-14-28-12-4-6-16-30(28)32/h3-24,33-34,37-38,41-42H,25-26H2,1-2H3/b22-21+.
What are the key properties of bis[1-(methylamino)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl] (E)-but-2-enedioate?
bis[1-(methylamino)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl] (E)-but-2-enedioate has a molecular weight of 706.89 g/mol, XLogP of 8.57, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(methylamino)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl] (E)-but-2-enedioate is sourced from PubChem (CID 68915328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).