but-2-enedioic acid;N-ethyl-6,6-dimethyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine

C31H35NO5S2 — CID 78118624

About but-2-enedioic acid;N-ethyl-6,6-dimethyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine

but-2-enedioic acid;N-ethyl-6,6-dimethyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine (PubChem CID 78118624) has the molecular formula C31H35NO5S2 and a molecular weight of 565.76 g/mol. Its IUPAC name is but-2-enedioic acid;N-ethyl-6,6-dimethyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine.

Molecular Properties

• Compound Name: but-2-enedioic acid;N-ethyl-6,6-dimethyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine
• PubChem CID: 78118624
• Molecular Formula: C31H35NO5S2
• Molecular Weight: 565.76 g/mol
• Exact Mass: 565.20
• IUPAC Name: but-2-enedioic acid;N-ethyl-6,6-dimethyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine
• SMILES: CCN(CC=CC#CC(C)(C)C)Cc1cccc(OCc2cc(-c3ccsc3)cs2)c1.O=C(O)C=CC(=O)O
• InChI: InChI=1S/C27H31NOS2.C4H4O4/c1-5-28(14-8-6-7-13-27(2,3)4)18-22-10-9-11-25(16-22)29-19-26-17-24(21-31-26)23-12-15-30-20-23;5-3(6)1-2-4(7)8/h6,8-12,15-17,20-21H,5,14,18-19H2,1-4H3;1-2H,(H,5,6)(H,7,8)
• InChIKey: QGUWPAYJKVJWEK-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.76
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;N-ethyl-6,6-dimethyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine?

The IUPAC name of but-2-enedioic acid;N-ethyl-6,6-dimethyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine (CID 78118624) is but-2-enedioic acid;N-ethyl-6,6-dimethyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine.

What is the SMILES notation for but-2-enedioic acid;N-ethyl-6,6-dimethyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine?

The canonical SMILES for but-2-enedioic acid;N-ethyl-6,6-dimethyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine is CCN(CC=CC#CC(C)(C)C)Cc1cccc(OCc2cc(-c3ccsc3)cs2)c1.O=C(O)C=CC(=O)O.

What is the InChIKey of but-2-enedioic acid;N-ethyl-6,6-dimethyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine?

The InChIKey is QGUWPAYJKVJWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NOS2.C4H4O4/c1-5-28(14-8-6-7-13-27(2,3)4)18-22-10-9-11-25(16-22)29-19-26-17-24(21-31-26)23-12-15-30-20-23;5-3(6)1-2-4(7)8/h6,8-12,15-17,20-21H,5,14,18-19H2,1-4H3;1-2H,(H,5,6)(H,7,8).

What are the key properties of but-2-enedioic acid;N-ethyl-6,6-dimethyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine?

but-2-enedioic acid;N-ethyl-6,6-dimethyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine has a molecular weight of 565.76 g/mol, XLogP of 7.20, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-enedioic acid;N-ethyl-6,6-dimethyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine is sourced from PubChem (CID 78118624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).