2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-ethyl-N-(2-methylprop-2-enyl)acetamide

C27H32N2O3S — CID 26326365

IUPAC2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-ethyl-N-(2-methylprop-2-enyl)acetamide
SMILESC=C(C)CN(CC)C(=O)COc1ccc(-c2csc3ccccc23)cc1CN1CCOCC1
InChIInChI=1S/C27H32N2O3S/c1-4-29(16-20(2)3)27(30)18-32-25-10-9-21(15-22(25)17-28-11-13-31-14-12-28)24-19-33-26-8-6-5-7-23(24)26/h5-10,15,19H,2,4,11-14,16-18H2,1,3H3
InChIKeyYGTAVQNCKUDVBX-UHFFFAOYSA-N
MW464.63 g/mol
LogP5.20
Rot. Bonds9

About 2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-ethyl-N-(2-methylprop-2-enyl)acetamide

2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-ethyl-N-(2-methylprop-2-enyl)acetamide (PubChem CID 26326365) has the molecular formula C27H32N2O3S and a molecular weight of 464.63 g/mol. Its IUPAC name is 2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-ethyl-N-(2-methylprop-2-enyl)acetamide.

Molecular Properties

Compound Name2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-ethyl-N-(2-methylprop-2-enyl)acetamide
PubChem CID26326365
Molecular FormulaC27H32N2O3S
Molecular Weight464.63 g/mol
Exact Mass464.21
IUPAC Name2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-ethyl-N-(2-methylprop-2-enyl)acetamide
SMILESC=C(C)CN(CC)C(=O)COc1ccc(-c2csc3ccccc23)cc1CN1CCOCC1
InChIInChI=1S/C27H32N2O3S/c1-4-29(16-20(2)3)27(30)18-32-25-10-9-21(15-22(25)17-28-11-13-31-14-12-28)24-19-33-26-8-6-5-7-23(24)26/h5-10,15,19H,2,4,11-14,16-18H2,1,3H3
InChIKeyYGTAVQNCKUDVBX-UHFFFAOYSA-N
XLogP5.20
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.63
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-ethyl-N-(2-methylprop-2-enyl)acetamide?
The IUPAC name of 2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-ethyl-N-(2-methylprop-2-enyl)acetamide (CID 26326365) is 2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-ethyl-N-(2-methylprop-2-enyl)acetamide.
What is the SMILES notation for 2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-ethyl-N-(2-methylprop-2-enyl)acetamide?
The canonical SMILES for 2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-ethyl-N-(2-methylprop-2-enyl)acetamide is C=C(C)CN(CC)C(=O)COc1ccc(-c2csc3ccccc23)cc1CN1CCOCC1.
What is the InChIKey of 2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-ethyl-N-(2-methylprop-2-enyl)acetamide?
The InChIKey is YGTAVQNCKUDVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3S/c1-4-29(16-20(2)3)27(30)18-32-25-10-9-21(15-22(25)17-28-11-13-31-14-12-28)24-19-33-26-8-6-5-7-23(24)26/h5-10,15,19H,2,4,11-14,16-18H2,1,3H3.
What are the key properties of 2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-ethyl-N-(2-methylprop-2-enyl)acetamide?
2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-ethyl-N-(2-methylprop-2-enyl)acetamide has a molecular weight of 464.63 g/mol, XLogP of 5.20, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-ethyl-N-(2-methylprop-2-enyl)acetamide is sourced from PubChem (CID 26326365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).