2-[4-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-ethoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide

About 2-[4-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-ethoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide

2-[4-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-ethoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 126212350) has the molecular formula C32H37N3O3S and a molecular weight of 543.73 g/mol. Its IUPAC name is 2-[4-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-ethoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name	2-[4-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-ethoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide
PubChem CID	126212350
Molecular Formula	C32H37N3O3S
Molecular Weight	543.73 g/mol
Exact Mass	543.26
IUPAC Name	2-[4-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-ethoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide
SMILES	CCOc1cc(C=Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)ccc1OCC(=O)Nc1ccc(C)c(C)c1
InChI	InChI=1S/C32H37N3O3S/c1-7-37-28-15-22(9-13-27(28)38-19-30(36)35-24-11-8-20(2)21(3)14-24)18-34-31-26(17-33)25-12-10-23(32(4,5)6)16-29(25)39-31/h8-9,11,13-15,18,23H,7,10,12,16,19H2,1-6H3,(H,35,36)/t23-/m1/s1
InChIKey	MLGHKBFDOUUEHR-HSZRJFAPSA-N
XLogP	7.55
TPSA	83.71 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.73
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-ethoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide?

The IUPAC name of 2-[4-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-ethoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide (CID 126212350) is 2-[4-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-ethoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide.

What is the SMILES notation for 2-[4-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-ethoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide?

The canonical SMILES for 2-[4-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-ethoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide is CCOc1cc(C=Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)ccc1OCC(=O)Nc1ccc(C)c(C)c1.

What is the InChIKey of 2-[4-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-ethoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide?

The InChIKey is MLGHKBFDOUUEHR-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H37N3O3S/c1-7-37-28-15-22(9-13-27(28)38-19-30(36)35-24-11-8-20(2)21(3)14-24)18-34-31-26(17-33)25-12-10-23(32(4,5)6)16-29(25)39-31/h8-9,11,13-15,18,23H,7,10,12,16,19H2,1-6H3,(H,35,36)/t23-/m1/s1.

What are the key properties of 2-[4-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-ethoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide?

2-[4-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-ethoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 543.73 g/mol, XLogP of 7.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-ethoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 126212350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).