2-[5-[6-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]thiophen-2-yl]-1-benzofuran-6-carboximidamide

C25H20FN5OS — CID 123177486

IUPAC2-[5-[6-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]thiophen-2-yl]-1-benzofuran-6-carboximidamide
SMILES[H]/N=C(\N)c1ccc2cc(-c3ccc(-c4cc5ccc(C6=NCC(F)CN6)cc5[nH]4)s3)oc2c1
InChIInChI=1S/C25H20FN5OS/c26-17-11-29-25(30-12-17)16-4-1-13-7-19(31-18(13)8-16)22-5-6-23(33-22)21-9-14-2-3-15(24(27)28)10-20(14)32-21/h1-10,17,31H,11-12H2,(H3,27,28)(H,29,30)
InChIKeyFWIJGZOYOXLDSH-UHFFFAOYSA-N
MW457.53 g/mol
LogP5.28
Rot. Bonds4

About 2-[5-[6-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]thiophen-2-yl]-1-benzofuran-6-carboximidamide

2-[5-[6-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]thiophen-2-yl]-1-benzofuran-6-carboximidamide (PubChem CID 123177486) has the molecular formula C25H20FN5OS and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-[5-[6-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]thiophen-2-yl]-1-benzofuran-6-carboximidamide.

Molecular Properties

Compound Name2-[5-[6-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]thiophen-2-yl]-1-benzofuran-6-carboximidamide
PubChem CID123177486
Molecular FormulaC25H20FN5OS
Molecular Weight457.53 g/mol
Exact Mass457.14
IUPAC Name2-[5-[6-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]thiophen-2-yl]-1-benzofuran-6-carboximidamide
SMILES[H]/N=C(\N)c1ccc2cc(-c3ccc(-c4cc5ccc(C6=NCC(F)CN6)cc5[nH]4)s3)oc2c1
InChIInChI=1S/C25H20FN5OS/c26-17-11-29-25(30-12-17)16-4-1-13-7-19(31-18(13)8-16)22-5-6-23(33-22)21-9-14-2-3-15(24(27)28)10-20(14)32-21/h1-10,17,31H,11-12H2,(H3,27,28)(H,29,30)
InChIKeyFWIJGZOYOXLDSH-UHFFFAOYSA-N
XLogP5.28
TPSA103.19 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[6-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]thiophen-2-yl]-1-benzofuran-6-carboximidamide?
The IUPAC name of 2-[5-[6-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]thiophen-2-yl]-1-benzofuran-6-carboximidamide (CID 123177486) is 2-[5-[6-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]thiophen-2-yl]-1-benzofuran-6-carboximidamide.
What is the SMILES notation for 2-[5-[6-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]thiophen-2-yl]-1-benzofuran-6-carboximidamide?
The canonical SMILES for 2-[5-[6-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]thiophen-2-yl]-1-benzofuran-6-carboximidamide is [H]/N=C(\N)c1ccc2cc(-c3ccc(-c4cc5ccc(C6=NCC(F)CN6)cc5[nH]4)s3)oc2c1.
What is the InChIKey of 2-[5-[6-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]thiophen-2-yl]-1-benzofuran-6-carboximidamide?
The InChIKey is FWIJGZOYOXLDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5OS/c26-17-11-29-25(30-12-17)16-4-1-13-7-19(31-18(13)8-16)22-5-6-23(33-22)21-9-14-2-3-15(24(27)28)10-20(14)32-21/h1-10,17,31H,11-12H2,(H3,27,28)(H,29,30).
What are the key properties of 2-[5-[6-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]thiophen-2-yl]-1-benzofuran-6-carboximidamide?
2-[5-[6-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]thiophen-2-yl]-1-benzofuran-6-carboximidamide has a molecular weight of 457.53 g/mol, XLogP of 5.28, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[6-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]thiophen-2-yl]-1-benzofuran-6-carboximidamide is sourced from PubChem (CID 123177486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).