[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]methanone

C20H24N2O2S — CID 99816784

About [(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]methanone

[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]methanone (PubChem CID 99816784) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is [(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]methanone
• PubChem CID: 99816784
• Molecular Formula: C20H24N2O2S
• Molecular Weight: 356.49 g/mol
• Exact Mass: 356.16
• IUPAC Name: [(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]methanone
• SMILES: C[C@H]1CCc2c(C(=O)N3CC[C@H](OCc4ccncc4)C3)csc2C1
• InChI: InChI=1S/C20H24N2O2S/c1-14-2-3-17-18(13-25-19(17)10-14)20(23)22-9-6-16(11-22)24-12-15-4-7-21-8-5-15/h4-5,7-8,13-14,16H,2-3,6,9-12H2,1H3/t14-,16-/m0/s1
• InChIKey: KRFTZXUGTNIYDE-HOCLYGCPSA-N
• XLogP: 3.70
• TPSA: 42.43 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	356.49
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of [(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]methanone (CID 99816784) is [(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]methanone.

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

The canonical SMILES for [(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]methanone is C[C@H]1CCc2c(C(=O)N3CC[C@H](OCc4ccncc4)C3)csc2C1.

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

The InChIKey is KRFTZXUGTNIYDE-HOCLYGCPSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-14-2-3-17-18(13-25-19(17)10-14)20(23)22-9-6-16(11-22)24-12-15-4-7-21-8-5-15/h4-5,7-8,13-14,16H,2-3,6,9-12H2,1H3/t14-,16-/m0/s1.

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

[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]methanone has a molecular weight of 356.49 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 99816784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).