(2S)-N-[[(2S)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide

C25H26ClN5O2S — CID 26360433

About (2S)-N-[[(2S)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide

(2S)-N-[[(2S)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide (PubChem CID 26360433) has the molecular formula C25H26ClN5O2S and a molecular weight of 496.04 g/mol. Its IUPAC name is (2S)-N-[[(2S)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide.

Molecular Properties

• Compound Name: (2S)-N-[[(2S)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide
• PubChem CID: 26360433
• Molecular Formula: C25H26ClN5O2S
• Molecular Weight: 496.04 g/mol
• Exact Mass: 495.15
• IUPAC Name: (2S)-N-[[(2S)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide
• SMILES: CSc1nccc(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)[C@H](c2cccnc2)N2CCCC2)O3)n1
• InChI: InChI=1S/C25H26ClN5O2S/c1-34-25-28-8-6-21(30-25)17-11-18-12-19(33-23(18)20(26)13-17)15-29-24(32)22(31-9-2-3-10-31)16-5-4-7-27-14-16/h4-8,11,13-14,19,22H,2-3,9-10,12,15H2,1H3,(H,29,32)/t19-,22-/m0/s1
• InChIKey: HIFQDWKLOLHJDG-UGKGYDQZSA-N
• XLogP: 4.17
• TPSA: 80.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.04
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[(2S)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide?

The IUPAC name of (2S)-N-[[(2S)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide (CID 26360433) is (2S)-N-[[(2S)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide.

What is the SMILES notation for (2S)-N-[[(2S)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide?

The canonical SMILES for (2S)-N-[[(2S)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide is CSc1nccc(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)[C@H](c2cccnc2)N2CCCC2)O3)n1.

What is the InChIKey of (2S)-N-[[(2S)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide?

The InChIKey is HIFQDWKLOLHJDG-UGKGYDQZSA-N. The full InChI is InChI=1S/C25H26ClN5O2S/c1-34-25-28-8-6-21(30-25)17-11-18-12-19(33-23(18)20(26)13-17)15-29-24(32)22(31-9-2-3-10-31)16-5-4-7-27-14-16/h4-8,11,13-14,19,22H,2-3,9-10,12,15H2,1H3,(H,29,32)/t19-,22-/m0/s1.

What are the key properties of (2S)-N-[[(2S)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide?

(2S)-N-[[(2S)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide has a molecular weight of 496.04 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[[(2S)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide is sourced from PubChem (CID 26360433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).