[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone

C19H22N2O2S — CID 134701603

About [(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone

[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone (PubChem CID 134701603) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is [(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone.

Molecular Properties

• Compound Name: [(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone
• PubChem CID: 134701603
• Molecular Formula: C19H22N2O2S
• Molecular Weight: 342.46 g/mol
• Exact Mass: 342.14
• IUPAC Name: [(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone
• SMILES: O=C(c1scc2c1CCCC2)N1C[C@@H](Cc2ccccn2)[C@H](O)C1
• InChI: InChI=1S/C19H22N2O2S/c22-17-11-21(10-14(17)9-15-6-3-4-8-20-15)19(23)18-16-7-2-1-5-13(16)12-24-18/h3-4,6,8,12,14,17,22H,1-2,5,7,9-11H2/t14-,17-/m1/s1
• InChIKey: ZSLAEVQFFNTRPT-RHSMWYFYSA-N
• XLogP: 2.70
• TPSA: 53.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	342.46
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone?

The IUPAC name of [(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone (CID 134701603) is [(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone.

What is the SMILES notation for [(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone?

The canonical SMILES for [(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone is O=C(c1scc2c1CCCC2)N1C[C@@H](Cc2ccccn2)[C@H](O)C1.

What is the InChIKey of [(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone?

The InChIKey is ZSLAEVQFFNTRPT-RHSMWYFYSA-N. The full InChI is InChI=1S/C19H22N2O2S/c22-17-11-21(10-14(17)9-15-6-3-4-8-20-15)19(23)18-16-7-2-1-5-13(16)12-24-18/h3-4,6,8,12,14,17,22H,1-2,5,7,9-11H2/t14-,17-/m1/s1.

What are the key properties of [(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone?

[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone has a molecular weight of 342.46 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone is sourced from PubChem (CID 134701603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).