but-2-enedioic acid;1-[4-(2-fluoro-3-pyridinyl)-5-[(6-methoxy-2-pyridinyl)sulfonyl]thiophen-2-yl]-N-methylmethanamine

C21H20FN3O7S2 — CID 68919622

About but-2-enedioic acid;1-[4-(2-fluoro-3-pyridinyl)-5-[(6-methoxy-2-pyridinyl)sulfonyl]thiophen-2-yl]-N-methylmethanamine

but-2-enedioic acid;1-[4-(2-fluoro-3-pyridinyl)-5-[(6-methoxy-2-pyridinyl)sulfonyl]thiophen-2-yl]-N-methylmethanamine (PubChem CID 68919622) has the molecular formula C21H20FN3O7S2 and a molecular weight of 509.54 g/mol. Its IUPAC name is but-2-enedioic acid;1-[4-(2-fluoro-3-pyridinyl)-5-[(6-methoxy-2-pyridinyl)sulfonyl]thiophen-2-yl]-N-methylmethanamine.

Molecular Properties

• Compound Name: but-2-enedioic acid;1-[4-(2-fluoro-3-pyridinyl)-5-[(6-methoxy-2-pyridinyl)sulfonyl]thiophen-2-yl]-N-methylmethanamine
• PubChem CID: 68919622
• Molecular Formula: C21H20FN3O7S2
• Molecular Weight: 509.54 g/mol
• Exact Mass: 509.07
• IUPAC Name: but-2-enedioic acid;1-[4-(2-fluoro-3-pyridinyl)-5-[(6-methoxy-2-pyridinyl)sulfonyl]thiophen-2-yl]-N-methylmethanamine
• SMILES: CNCc1cc(-c2cccnc2F)c(S(=O)(=O)c2cccc(OC)n2)s1.O=C(O)C=CC(=O)O
• InChI: InChI=1S/C17H16FN3O3S2.C4H4O4/c1-19-10-11-9-13(12-5-4-8-20-16(12)18)17(25-11)26(22,23)15-7-3-6-14(21-15)24-2;5-3(6)1-2-4(7)8/h3-9,19H,10H2,1-2H3;1-2H,(H,5,6)(H,7,8)
• InChIKey: LZSHMNJHPRDPLM-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 155.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.54
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;1-[4-(2-fluoro-3-pyridinyl)-5-[(6-methoxy-2-pyridinyl)sulfonyl]thiophen-2-yl]-N-methylmethanamine?

The IUPAC name of but-2-enedioic acid;1-[4-(2-fluoro-3-pyridinyl)-5-[(6-methoxy-2-pyridinyl)sulfonyl]thiophen-2-yl]-N-methylmethanamine (CID 68919622) is but-2-enedioic acid;1-[4-(2-fluoro-3-pyridinyl)-5-[(6-methoxy-2-pyridinyl)sulfonyl]thiophen-2-yl]-N-methylmethanamine.

What is the SMILES notation for but-2-enedioic acid;1-[4-(2-fluoro-3-pyridinyl)-5-[(6-methoxy-2-pyridinyl)sulfonyl]thiophen-2-yl]-N-methylmethanamine?

The canonical SMILES for but-2-enedioic acid;1-[4-(2-fluoro-3-pyridinyl)-5-[(6-methoxy-2-pyridinyl)sulfonyl]thiophen-2-yl]-N-methylmethanamine is CNCc1cc(-c2cccnc2F)c(S(=O)(=O)c2cccc(OC)n2)s1.O=C(O)C=CC(=O)O.

What is the InChIKey of but-2-enedioic acid;1-[4-(2-fluoro-3-pyridinyl)-5-[(6-methoxy-2-pyridinyl)sulfonyl]thiophen-2-yl]-N-methylmethanamine?

The InChIKey is LZSHMNJHPRDPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O3S2.C4H4O4/c1-19-10-11-9-13(12-5-4-8-20-16(12)18)17(25-11)26(22,23)15-7-3-6-14(21-15)24-2;5-3(6)1-2-4(7)8/h3-9,19H,10H2,1-2H3;1-2H,(H,5,6)(H,7,8).

What are the key properties of but-2-enedioic acid;1-[4-(2-fluoro-3-pyridinyl)-5-[(6-methoxy-2-pyridinyl)sulfonyl]thiophen-2-yl]-N-methylmethanamine?

but-2-enedioic acid;1-[4-(2-fluoro-3-pyridinyl)-5-[(6-methoxy-2-pyridinyl)sulfonyl]thiophen-2-yl]-N-methylmethanamine has a molecular weight of 509.54 g/mol, XLogP of 2.62, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-enedioic acid;1-[4-(2-fluoro-3-pyridinyl)-5-[(6-methoxy-2-pyridinyl)sulfonyl]thiophen-2-yl]-N-methylmethanamine is sourced from PubChem (CID 68919622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).