1-(3-amino-2-ethenylphenoxy)-3-[(4S)-4-(4,5-dimethoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol

C27H34N2O4S — CID 142072065

About 1-(3-amino-2-ethenylphenoxy)-3-[(4S)-4-(4,5-dimethoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol

1-(3-amino-2-ethenylphenoxy)-3-[(4S)-4-(4,5-dimethoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol (PubChem CID 142072065) has the molecular formula C27H34N2O4S and a molecular weight of 482.65 g/mol. Its IUPAC name is 1-(3-amino-2-ethenylphenoxy)-3-[(4S)-4-(4,5-dimethoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1-(3-amino-2-ethenylphenoxy)-3-[(4S)-4-(4,5-dimethoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol
• PubChem CID: 142072065
• Molecular Formula: C27H34N2O4S
• Molecular Weight: 482.65 g/mol
• Exact Mass: 482.22
• IUPAC Name: 1-(3-amino-2-ethenylphenoxy)-3-[(4S)-4-(4,5-dimethoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol
• SMILES: C=Cc1c(N)cccc1OCC(O)CN1CC[C@H](c2cc3c(OC)c(OC)ccc3s2)CC1C
• InChI: InChI=1S/C27H34N2O4S/c1-5-20-22(28)7-6-8-23(20)33-16-19(30)15-29-12-11-18(13-17(29)2)26-14-21-25(34-26)10-9-24(31-3)27(21)32-4/h5-10,14,17-19,30H,1,11-13,15-16,28H2,2-4H3/t17?,18-,19?/m0/s1
• InChIKey: WDBBPYKCBAMMSZ-XBMUEBEBSA-N
• XLogP: 5.15
• TPSA: 77.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.65
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-2-ethenylphenoxy)-3-[(4S)-4-(4,5-dimethoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol?

The IUPAC name of 1-(3-amino-2-ethenylphenoxy)-3-[(4S)-4-(4,5-dimethoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol (CID 142072065) is 1-(3-amino-2-ethenylphenoxy)-3-[(4S)-4-(4,5-dimethoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol.

What is the SMILES notation for 1-(3-amino-2-ethenylphenoxy)-3-[(4S)-4-(4,5-dimethoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol?

The canonical SMILES for 1-(3-amino-2-ethenylphenoxy)-3-[(4S)-4-(4,5-dimethoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol is C=Cc1c(N)cccc1OCC(O)CN1CC[C@H](c2cc3c(OC)c(OC)ccc3s2)CC1C.

What is the InChIKey of 1-(3-amino-2-ethenylphenoxy)-3-[(4S)-4-(4,5-dimethoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol?

The InChIKey is WDBBPYKCBAMMSZ-XBMUEBEBSA-N. The full InChI is InChI=1S/C27H34N2O4S/c1-5-20-22(28)7-6-8-23(20)33-16-19(30)15-29-12-11-18(13-17(29)2)26-14-21-25(34-26)10-9-24(31-3)27(21)32-4/h5-10,14,17-19,30H,1,11-13,15-16,28H2,2-4H3/t17?,18-,19?/m0/s1.

What are the key properties of 1-(3-amino-2-ethenylphenoxy)-3-[(4S)-4-(4,5-dimethoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol?

1-(3-amino-2-ethenylphenoxy)-3-[(4S)-4-(4,5-dimethoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol has a molecular weight of 482.65 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-amino-2-ethenylphenoxy)-3-[(4S)-4-(4,5-dimethoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol is sourced from PubChem (CID 142072065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).