3-amino-4-(3,4-difluorophenyl)-6-naphthalen-1-yl-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]thieno[2,3-b]pyridine-2-carboxamide

C37H23F2N3O2S2 — CID 19057120

About 3-amino-4-(3,4-difluorophenyl)-6-naphthalen-1-yl-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]thieno[2,3-b]pyridine-2-carboxamide

3-amino-4-(3,4-difluorophenyl)-6-naphthalen-1-yl-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19057120) has the molecular formula C37H23F2N3O2S2 and a molecular weight of 643.74 g/mol. Its IUPAC name is 3-amino-4-(3,4-difluorophenyl)-6-naphthalen-1-yl-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-4-(3,4-difluorophenyl)-6-naphthalen-1-yl-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19057120
• Molecular Formula: C37H23F2N3O2S2
• Molecular Weight: 643.74 g/mol
• Exact Mass: 643.12
• IUPAC Name: 3-amino-4-(3,4-difluorophenyl)-6-naphthalen-1-yl-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Nc1c(C(=O)Nc2ccc(C(=O)/C=C/c3cccs3)cc2)sc2nc(-c3cccc4ccccc34)cc(-c3ccc(F)c(F)c3)c12
• InChI: InChI=1S/C37H23F2N3O2S2/c38-29-16-12-23(19-30(29)39)28-20-31(27-9-3-6-21-5-1-2-8-26(21)27)42-37-33(28)34(40)35(46-37)36(44)41-24-13-10-22(11-14-24)32(43)17-15-25-7-4-18-45-25/h1-20H,40H2,(H,41,44)/b17-15+
• InChIKey: QUQCPVTVWREERV-BMRADRMJSA-N
• XLogP: 9.85
• TPSA: 85.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.74
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3,4-difluorophenyl)-6-naphthalen-1-yl-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-amino-4-(3,4-difluorophenyl)-6-naphthalen-1-yl-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]thieno[2,3-b]pyridine-2-carboxamide (CID 19057120) is 3-amino-4-(3,4-difluorophenyl)-6-naphthalen-1-yl-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-amino-4-(3,4-difluorophenyl)-6-naphthalen-1-yl-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-amino-4-(3,4-difluorophenyl)-6-naphthalen-1-yl-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]thieno[2,3-b]pyridine-2-carboxamide is Nc1c(C(=O)Nc2ccc(C(=O)/C=C/c3cccs3)cc2)sc2nc(-c3cccc4ccccc34)cc(-c3ccc(F)c(F)c3)c12.

What is the InChIKey of 3-amino-4-(3,4-difluorophenyl)-6-naphthalen-1-yl-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is QUQCPVTVWREERV-BMRADRMJSA-N. The full InChI is InChI=1S/C37H23F2N3O2S2/c38-29-16-12-23(19-30(29)39)28-20-31(27-9-3-6-21-5-1-2-8-26(21)27)42-37-33(28)34(40)35(46-37)36(44)41-24-13-10-22(11-14-24)32(43)17-15-25-7-4-18-45-25/h1-20H,40H2,(H,41,44)/b17-15+.

What are the key properties of 3-amino-4-(3,4-difluorophenyl)-6-naphthalen-1-yl-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]thieno[2,3-b]pyridine-2-carboxamide?

3-amino-4-(3,4-difluorophenyl)-6-naphthalen-1-yl-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 643.74 g/mol, XLogP of 9.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-(3,4-difluorophenyl)-6-naphthalen-1-yl-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19057120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).