(1R,2S,4R)-N-[[(2S)-5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C23H22ClNO3S — CID 42164147

About (1R,2S,4R)-N-[[(2S)-5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,2S,4R)-N-[[(2S)-5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 42164147) has the molecular formula C23H22ClNO3S and a molecular weight of 427.95 g/mol. Its IUPAC name is (1R,2S,4R)-N-[[(2S)-5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,4R)-N-[[(2S)-5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• PubChem CID: 42164147
• Molecular Formula: C23H22ClNO3S
• Molecular Weight: 427.95 g/mol
• Exact Mass: 427.10
• IUPAC Name: (1R,2S,4R)-N-[[(2S)-5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• SMILES: CC(=O)c1ccc(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)[C@H]2C[C@@H]4C=C[C@H]2C4)O3)s1
• InChI: InChI=1S/C23H22ClNO3S/c1-12(26)20-4-5-21(29-20)15-8-16-9-17(28-22(16)19(24)10-15)11-25-23(27)18-7-13-2-3-14(18)6-13/h2-5,8,10,13-14,17-18H,6-7,9,11H2,1H3,(H,25,27)/t13-,14+,17+,18+/m1/s1
• InChIKey: WARQOMWQFZMFNJ-BODMPHMZSA-N
• XLogP: 4.90
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.95
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R)-N-[[(2S)-5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The IUPAC name of (1R,2S,4R)-N-[[(2S)-5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 42164147) is (1R,2S,4R)-N-[[(2S)-5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

What is the SMILES notation for (1R,2S,4R)-N-[[(2S)-5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The canonical SMILES for (1R,2S,4R)-N-[[(2S)-5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is CC(=O)c1ccc(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)[C@H]2C[C@@H]4C=C[C@H]2C4)O3)s1.

What is the InChIKey of (1R,2S,4R)-N-[[(2S)-5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The InChIKey is WARQOMWQFZMFNJ-BODMPHMZSA-N. The full InChI is InChI=1S/C23H22ClNO3S/c1-12(26)20-4-5-21(29-20)15-8-16-9-17(28-22(16)19(24)10-15)11-25-23(27)18-7-13-2-3-14(18)6-13/h2-5,8,10,13-14,17-18H,6-7,9,11H2,1H3,(H,25,27)/t13-,14+,17+,18+/m1/s1.

What are the key properties of (1R,2S,4R)-N-[[(2S)-5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

(1R,2S,4R)-N-[[(2S)-5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 427.95 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,4R)-N-[[(2S)-5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 42164147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).