Methyl-[(3S)-3-[4-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenoxy]-3-thiophen-2-ylpropyl]carbamic acid

C₂₅H₂₆N₂O₄S — CID 155068935

About Methyl-[(3S)-3-[4-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenoxy]-3-thiophen-2-ylpropyl]carbamic acid

Methyl-[(3S)-3-[4-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenoxy]-3-thiophen-2-ylpropyl]carbamic acid (PubChem CID 155068935) has the molecular formula C₂₅H₂₆N₂O₄S and a molecular weight of 450.56 g/mol. Its IUPAC name is methyl-[(3S)-3-[4-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenoxy]-3-thiophen-2-ylpropyl]carbamic acid.

Molecular Properties

• Compound Name: Methyl-[(3S)-3-[4-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenoxy]-3-thiophen-2-ylpropyl]carbamic acid
• PubChem CID: 155068935
• Molecular Formula: C₂₅H₂₆N₂O₄S
• Molecular Weight: 450.56 g/mol
• Exact Mass: 450.16
• IUPAC Name: methyl-[(3S)-3-[4-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenoxy]-3-thiophen-2-ylpropyl]carbamic acid
• SMILES: CN(CC[C@H](Oc1ccc(CN2CCc3ccccc3C2=O)cc1)c1cccs1)C(=O)O
• InChI: InChI=1S/C25H26N2O4S/c1-26(25(29)30)14-13-22(23-7-4-16-32-23)31-20-10-8-18(9-11-20)17-27-15-12-19-5-2-3-6-21(19)24(27)28/h2-11,16,22H,12-15,17H2,1H3,(H,29,30)/t22-/m0/s1
• InChIKey: JVUXZKNSLLWKSJ-QFIPXVFZSA-N
• XLogP: 5.07
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.56
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of Methyl-[(3S)-3-[4-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenoxy]-3-thiophen-2-ylpropyl]carbamic acid?

The IUPAC name of Methyl-[(3S)-3-[4-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenoxy]-3-thiophen-2-ylpropyl]carbamic acid (CID 155068935) is methyl-[(3S)-3-[4-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenoxy]-3-thiophen-2-ylpropyl]carbamic acid.

What is the SMILES notation for Methyl-[(3S)-3-[4-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenoxy]-3-thiophen-2-ylpropyl]carbamic acid?

The canonical SMILES for Methyl-[(3S)-3-[4-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenoxy]-3-thiophen-2-ylpropyl]carbamic acid is CN(CC[C@H](Oc1ccc(CN2CCc3ccccc3C2=O)cc1)c1cccs1)C(=O)O.

What is the InChIKey of Methyl-[(3S)-3-[4-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenoxy]-3-thiophen-2-ylpropyl]carbamic acid?

The InChIKey is JVUXZKNSLLWKSJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H26N2O4S/c1-26(25(29)30)14-13-22(23-7-4-16-32-23)31-20-10-8-18(9-11-20)17-27-15-12-19-5-2-3-6-21(19)24(27)28/h2-11,16,22H,12-15,17H2,1H3,(H,29,30)/t22-/m0/s1.

What are the key properties of Methyl-[(3S)-3-[4-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenoxy]-3-thiophen-2-ylpropyl]carbamic acid?

Methyl-[(3S)-3-[4-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenoxy]-3-thiophen-2-ylpropyl]carbamic acid has a molecular weight of 450.56 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl-[(3S)-3-[4-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenoxy]-3-thiophen-2-ylpropyl]carbamic acid is sourced from PubChem (CID 155068935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155068935 — identifiers, structure, computed properties (public domain)

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