ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]azanium

C21H31N2O3S+ — CID 8924090

About ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]azanium

ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]azanium (PubChem CID 8924090) has the molecular formula C21H31N2O3S+ and a molecular weight of 391.56 g/mol. Its IUPAC name is ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]azanium.

Molecular Properties

• Compound Name: ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]azanium
• PubChem CID: 8924090
• Molecular Formula: C21H31N2O3S+
• Molecular Weight: 391.56 g/mol
• Exact Mass: 391.20
• IUPAC Name: ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]azanium
• SMILES: CC[NH+](Cc1ccc(OCc2cccs2)c(OC)c1)[C@@H](C)C(=O)NC(C)C
• InChI: InChI=1S/C21H30N2O3S/c1-6-23(16(4)21(24)22-15(2)3)13-17-9-10-19(20(12-17)25-5)26-14-18-8-7-11-27-18/h7-12,15-16H,6,13-14H2,1-5H3,(H,22,24)/p+1/t16-/m0/s1
• InChIKey: DSZSTFKAWLPUDS-INIZCTEOSA-O
• XLogP: 2.65
• TPSA: 52.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.56
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]azanium?

The IUPAC name of ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]azanium (CID 8924090) is ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]azanium.

What is the SMILES notation for ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]azanium?

The canonical SMILES for ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]azanium is CC[NH+](Cc1ccc(OCc2cccs2)c(OC)c1)[C@@H](C)C(=O)NC(C)C.

What is the InChIKey of ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]azanium?

The InChIKey is DSZSTFKAWLPUDS-INIZCTEOSA-O. The full InChI is InChI=1S/C21H30N2O3S/c1-6-23(16(4)21(24)22-15(2)3)13-17-9-10-19(20(12-17)25-5)26-14-18-8-7-11-27-18/h7-12,15-16H,6,13-14H2,1-5H3,(H,22,24)/p+1/t16-/m0/s1.

What are the key properties of ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]azanium?

ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]azanium has a molecular weight of 391.56 g/mol, XLogP of 2.65, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]azanium is sourced from PubChem (CID 8924090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).