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

C37H24FN3O2S2 — CID 19056985

IUPAC3-amino-4-(3-fluorophenyl)-6-naphthalen-1-yl-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]thieno[2,3-b]pyridine-2-carboxamide
SMILESNc1c(C(=O)Nc2ccc(C(=O)/C=C/c3cccs3)cc2)sc2nc(-c3cccc4ccccc34)cc(-c3cccc(F)c3)c12
InChIInChI=1S/C37H24FN3O2S2/c38-25-9-3-8-24(20-25)30-21-31(29-12-4-7-22-6-1-2-11-28(22)29)41-37-33(30)34(39)35(45-37)36(43)40-26-15-13-23(14-16-26)32(42)18-17-27-10-5-19-44-27/h1-21H,39H2,(H,40,43)/b18-17+
InChIKeyWLPUWXHYWLAWRB-ISLYRVAYSA-N
MW625.75 g/mol
LogP9.71
Rot. Bonds7

About 3-amino-4-(3-fluorophenyl)-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-fluorophenyl)-6-naphthalen-1-yl-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19056985) has the molecular formula C37H24FN3O2S2 and a molecular weight of 625.75 g/mol. Its IUPAC name is 3-amino-4-(3-fluorophenyl)-6-naphthalen-1-yl-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-(3-fluorophenyl)-6-naphthalen-1-yl-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]thieno[2,3-b]pyridine-2-carboxamide
PubChem CID19056985
Molecular FormulaC37H24FN3O2S2
Molecular Weight625.75 g/mol
Exact Mass625.13
IUPAC Name3-amino-4-(3-fluorophenyl)-6-naphthalen-1-yl-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]thieno[2,3-b]pyridine-2-carboxamide
SMILESNc1c(C(=O)Nc2ccc(C(=O)/C=C/c3cccs3)cc2)sc2nc(-c3cccc4ccccc34)cc(-c3cccc(F)c3)c12
InChIInChI=1S/C37H24FN3O2S2/c38-25-9-3-8-24(20-25)30-21-31(29-12-4-7-22-6-1-2-11-28(22)29)41-37-33(30)34(39)35(45-37)36(43)40-26-15-13-23(14-16-26)32(42)18-17-27-10-5-19-44-27/h1-21H,39H2,(H,40,43)/b18-17+
InChIKeyWLPUWXHYWLAWRB-ISLYRVAYSA-N
XLogP9.71
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.75
LogP ≤ 59.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3-fluorophenyl)-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-fluorophenyl)-6-naphthalen-1-yl-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]thieno[2,3-b]pyridine-2-carboxamide (CID 19056985) is 3-amino-4-(3-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-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(-c3cccc(F)c3)c12.
What is the InChIKey of 3-amino-4-(3-fluorophenyl)-6-naphthalen-1-yl-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is WLPUWXHYWLAWRB-ISLYRVAYSA-N. The full InChI is InChI=1S/C37H24FN3O2S2/c38-25-9-3-8-24(20-25)30-21-31(29-12-4-7-22-6-1-2-11-28(22)29)41-37-33(30)34(39)35(45-37)36(43)40-26-15-13-23(14-16-26)32(42)18-17-27-10-5-19-44-27/h1-21H,39H2,(H,40,43)/b18-17+.
What are the key properties of 3-amino-4-(3-fluorophenyl)-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-fluorophenyl)-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 625.75 g/mol, XLogP of 9.71, 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-fluorophenyl)-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 19056985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).