5-[2-(furan-2-ylmethyl)-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-8-yl]thiophene-2-carbonitrile

C22H14N4O3S — CID 137285393

About 5-[2-(furan-2-ylmethyl)-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-8-yl]thiophene-2-carbonitrile

5-[2-(furan-2-ylmethyl)-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-8-yl]thiophene-2-carbonitrile (PubChem CID 137285393) has the molecular formula C22H14N4O3S and a molecular weight of 414.45 g/mol. Its IUPAC name is 5-[2-(furan-2-ylmethyl)-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-8-yl]thiophene-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[2-(furan-2-ylmethyl)-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-8-yl]thiophene-2-carbonitrile
• PubChem CID: 137285393
• Molecular Formula: C22H14N4O3S
• Molecular Weight: 414.45 g/mol
• Exact Mass: 414.08
• IUPAC Name: 5-[2-(furan-2-ylmethyl)-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-8-yl]thiophene-2-carbonitrile
• SMILES: N#Cc1ccc(-c2nc(-c3ccc(O)cc3)cn3c(O)c(Cc4ccco4)nc23)s1
• InChI: InChI=1S/C22H14N4O3S/c23-11-16-7-8-19(30-16)20-21-25-17(10-15-2-1-9-29-15)22(28)26(21)12-18(24-20)13-3-5-14(27)6-4-13/h1-9,12,27-28H,10H2
• InChIKey: XBKHJHRKNMZENV-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 107.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.45
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[2-(furan-2-ylmethyl)-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-8-yl]thiophene-2-carbonitrile?

The IUPAC name of 5-[2-(furan-2-ylmethyl)-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-8-yl]thiophene-2-carbonitrile (CID 137285393) is 5-[2-(furan-2-ylmethyl)-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-8-yl]thiophene-2-carbonitrile.

What is the SMILES notation for 5-[2-(furan-2-ylmethyl)-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-8-yl]thiophene-2-carbonitrile?

The canonical SMILES for 5-[2-(furan-2-ylmethyl)-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-8-yl]thiophene-2-carbonitrile is N#Cc1ccc(-c2nc(-c3ccc(O)cc3)cn3c(O)c(Cc4ccco4)nc23)s1.

What is the InChIKey of 5-[2-(furan-2-ylmethyl)-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-8-yl]thiophene-2-carbonitrile?

The InChIKey is XBKHJHRKNMZENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N4O3S/c23-11-16-7-8-19(30-16)20-21-25-17(10-15-2-1-9-29-15)22(28)26(21)12-18(24-20)13-3-5-14(27)6-4-13/h1-9,12,27-28H,10H2.

What are the key properties of 5-[2-(furan-2-ylmethyl)-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-8-yl]thiophene-2-carbonitrile?

5-[2-(furan-2-ylmethyl)-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-8-yl]thiophene-2-carbonitrile has a molecular weight of 414.45 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(furan-2-ylmethyl)-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-8-yl]thiophene-2-carbonitrile is sourced from PubChem (CID 137285393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).