N-[2-[(1S)-1-(5-ethoxy-4-methoxycyclohexa-2,4-dien-1-yl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide

C24H30N2O6S — CID 90334403

About N-[2-[(1S)-1-(5-ethoxy-4-methoxycyclohexa-2,4-dien-1-yl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide

N-[2-[(1S)-1-(5-ethoxy-4-methoxycyclohexa-2,4-dien-1-yl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide (PubChem CID 90334403) has the molecular formula C24H30N2O6S and a molecular weight of 474.58 g/mol. Its IUPAC name is N-[2-[(1S)-1-(5-ethoxy-4-methoxycyclohexa-2,4-dien-1-yl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[2-[(1S)-1-(5-ethoxy-4-methoxycyclohexa-2,4-dien-1-yl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide
• PubChem CID: 90334403
• Molecular Formula: C24H30N2O6S
• Molecular Weight: 474.58 g/mol
• Exact Mass: 474.18
• IUPAC Name: N-[2-[(1S)-1-(5-ethoxy-4-methoxycyclohexa-2,4-dien-1-yl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide
• SMILES: CCOC1=C(OC)C=CC([C@@H](CS(C)(=O)=O)N2Cc3cccc(NC(=O)C4CC4)c3C2=O)C1
• InChI: InChI=1S/C24H30N2O6S/c1-4-32-21-12-16(10-11-20(21)31-2)19(14-33(3,29)30)26-13-17-6-5-7-18(22(17)24(26)28)25-23(27)15-8-9-15/h5-7,10-11,15-16,19H,4,8-9,12-14H2,1-3H3,(H,25,27)/t16?,19-/m1/s1
• InChIKey: DEJFGICDDGUCSI-LRTDYKAYSA-N
• XLogP: 2.87
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.58
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S)-1-(5-ethoxy-4-methoxycyclohexa-2,4-dien-1-yl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide?

The IUPAC name of N-[2-[(1S)-1-(5-ethoxy-4-methoxycyclohexa-2,4-dien-1-yl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide (CID 90334403) is N-[2-[(1S)-1-(5-ethoxy-4-methoxycyclohexa-2,4-dien-1-yl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[2-[(1S)-1-(5-ethoxy-4-methoxycyclohexa-2,4-dien-1-yl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[2-[(1S)-1-(5-ethoxy-4-methoxycyclohexa-2,4-dien-1-yl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide is CCOC1=C(OC)C=CC([C@@H](CS(C)(=O)=O)N2Cc3cccc(NC(=O)C4CC4)c3C2=O)C1.

What is the InChIKey of N-[2-[(1S)-1-(5-ethoxy-4-methoxycyclohexa-2,4-dien-1-yl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide?

The InChIKey is DEJFGICDDGUCSI-LRTDYKAYSA-N. The full InChI is InChI=1S/C24H30N2O6S/c1-4-32-21-12-16(10-11-20(21)31-2)19(14-33(3,29)30)26-13-17-6-5-7-18(22(17)24(26)28)25-23(27)15-8-9-15/h5-7,10-11,15-16,19H,4,8-9,12-14H2,1-3H3,(H,25,27)/t16?,19-/m1/s1.

What are the key properties of N-[2-[(1S)-1-(5-ethoxy-4-methoxycyclohexa-2,4-dien-1-yl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide?

N-[2-[(1S)-1-(5-ethoxy-4-methoxycyclohexa-2,4-dien-1-yl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide has a molecular weight of 474.58 g/mol, XLogP of 2.87, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(1S)-1-(5-ethoxy-4-methoxycyclohexa-2,4-dien-1-yl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 90334403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).