N-[(7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C22H21N3O2S — CID 45166829

About N-[(7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-[(7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 45166829) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is N-[(7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-[(7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 45166829
• Molecular Formula: C22H21N3O2S
• Molecular Weight: 391.50 g/mol
• Exact Mass: 391.14
• IUPAC Name: N-[(7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: O=C(NCC1Cc2cccc(-c3cnccn3)c2O1)c1csc2c1CCCC2
• InChI: InChI=1S/C22H21N3O2S/c26-22(18-13-28-20-7-2-1-5-16(18)20)25-11-15-10-14-4-3-6-17(21(14)27-15)19-12-23-8-9-24-19/h3-4,6,8-9,12-13,15H,1-2,5,7,10-11H2,(H,25,26)
• InChIKey: FBKIREVTGMJMJA-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.50
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of N-[(7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 45166829) is N-[(7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for N-[(7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for N-[(7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(NCC1Cc2cccc(-c3cnccn3)c2O1)c1csc2c1CCCC2.

What is the InChIKey of N-[(7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is FBKIREVTGMJMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c26-22(18-13-28-20-7-2-1-5-16(18)20)25-11-15-10-14-4-3-6-17(21(14)27-15)19-12-23-8-9-24-19/h3-4,6,8-9,12-13,15H,1-2,5,7,10-11H2,(H,25,26).

What are the key properties of N-[(7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

N-[(7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 391.50 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 45166829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).