5-acetyl-N-[[(2S)-5-chloro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-3-carboxamide

C20H16ClN3O3S — CID 42397800

About 5-acetyl-N-[[(2S)-5-chloro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-3-carboxamide

5-acetyl-N-[[(2S)-5-chloro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-3-carboxamide (PubChem CID 42397800) has the molecular formula C20H16ClN3O3S and a molecular weight of 413.89 g/mol. Its IUPAC name is 5-acetyl-N-[[(2S)-5-chloro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 5-acetyl-N-[[(2S)-5-chloro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-3-carboxamide
• PubChem CID: 42397800
• Molecular Formula: C20H16ClN3O3S
• Molecular Weight: 413.89 g/mol
• Exact Mass: 413.06
• IUPAC Name: 5-acetyl-N-[[(2S)-5-chloro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-3-carboxamide
• SMILES: CC(=O)c1cc(C(=O)NC[C@@H]2Cc3cc(Cl)cc(-c4cnccn4)c3O2)cs1
• InChI: InChI=1S/C20H16ClN3O3S/c1-11(25)18-6-13(10-28-18)20(26)24-8-15-5-12-4-14(21)7-16(19(12)27-15)17-9-22-2-3-23-17/h2-4,6-7,9-10,15H,5,8H2,1H3,(H,24,26)/t15-/m0/s1
• InChIKey: ZVPSFNYZNKZBHA-HNNXBMFYSA-N
• XLogP: 3.79
• TPSA: 81.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.89
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-N-[[(2S)-5-chloro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-3-carboxamide?

The IUPAC name of 5-acetyl-N-[[(2S)-5-chloro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-3-carboxamide (CID 42397800) is 5-acetyl-N-[[(2S)-5-chloro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-3-carboxamide.

What is the SMILES notation for 5-acetyl-N-[[(2S)-5-chloro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-3-carboxamide?

The canonical SMILES for 5-acetyl-N-[[(2S)-5-chloro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-3-carboxamide is CC(=O)c1cc(C(=O)NC[C@@H]2Cc3cc(Cl)cc(-c4cnccn4)c3O2)cs1.

What is the InChIKey of 5-acetyl-N-[[(2S)-5-chloro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-3-carboxamide?

The InChIKey is ZVPSFNYZNKZBHA-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H16ClN3O3S/c1-11(25)18-6-13(10-28-18)20(26)24-8-15-5-12-4-14(21)7-16(19(12)27-15)17-9-22-2-3-23-17/h2-4,6-7,9-10,15H,5,8H2,1H3,(H,24,26)/t15-/m0/s1.

What are the key properties of 5-acetyl-N-[[(2S)-5-chloro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-3-carboxamide?

5-acetyl-N-[[(2S)-5-chloro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-3-carboxamide has a molecular weight of 413.89 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetyl-N-[[(2S)-5-chloro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-3-carboxamide is sourced from PubChem (CID 42397800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).