N-[[(2S)-5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-ethyl-5-methylpyrazole-3-carboxamide

C22H22ClN3O3S — CID 26316399

About N-[[(2S)-5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-ethyl-5-methylpyrazole-3-carboxamide

N-[[(2S)-5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-ethyl-5-methylpyrazole-3-carboxamide (PubChem CID 26316399) has the molecular formula C22H22ClN3O3S and a molecular weight of 443.96 g/mol. Its IUPAC name is N-[[(2S)-5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-ethyl-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[[(2S)-5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-ethyl-5-methylpyrazole-3-carboxamide
• PubChem CID: 26316399
• Molecular Formula: C22H22ClN3O3S
• Molecular Weight: 443.96 g/mol
• Exact Mass: 443.11
• IUPAC Name: N-[[(2S)-5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-ethyl-5-methylpyrazole-3-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)NC[C@@H]1Cc2cc(-c3ccc(C(C)=O)s3)cc(Cl)c2O1
• InChI: InChI=1S/C22H22ClN3O3S/c1-4-26-18(7-12(2)25-26)22(28)24-11-16-9-15-8-14(10-17(23)21(15)29-16)20-6-5-19(30-20)13(3)27/h5-8,10,16H,4,9,11H2,1-3H3,(H,24,28)/t16-/m0/s1
• InChIKey: QNZJEHCISNECLD-INIZCTEOSA-N
• XLogP: 4.53
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.96
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[[(2S)-5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-ethyl-5-methylpyrazole-3-carboxamide (CID 26316399) is N-[[(2S)-5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-ethyl-5-methylpyrazole-3-carboxamide.

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

The canonical SMILES for N-[[(2S)-5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-ethyl-5-methylpyrazole-3-carboxamide is CCn1nc(C)cc1C(=O)NC[C@@H]1Cc2cc(-c3ccc(C(C)=O)s3)cc(Cl)c2O1.

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

The InChIKey is QNZJEHCISNECLD-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22ClN3O3S/c1-4-26-18(7-12(2)25-26)22(28)24-11-16-9-15-8-14(10-17(23)21(15)29-16)20-6-5-19(30-20)13(3)27/h5-8,10,16H,4,9,11H2,1-3H3,(H,24,28)/t16-/m0/s1.

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

N-[[(2S)-5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-ethyl-5-methylpyrazole-3-carboxamide has a molecular weight of 443.96 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S)-5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-ethyl-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 26316399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).