[2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H25NO5S — CID 7835486

IUPAC[2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOc1ccc(CN(C)C(=O)COC(=O)c2csc3c2CCCC3)cc1OC
InChIInChI=1S/C21H25NO5S/c1-22(11-14-8-9-17(25-2)18(10-14)26-3)20(23)12-27-21(24)16-13-28-19-7-5-4-6-15(16)19/h8-10,13H,4-7,11-12H2,1-3H3
InChIKeyQYQCSIFANCJUOG-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.46
Rot. Bonds7

About [2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

[2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 7835486) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is [2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name[2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID7835486
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name[2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOc1ccc(CN(C)C(=O)COC(=O)c2csc3c2CCCC3)cc1OC
InChIInChI=1S/C21H25NO5S/c1-22(11-14-8-9-17(25-2)18(10-14)26-3)20(23)12-27-21(24)16-13-28-19-7-5-4-6-15(16)19/h8-10,13H,4-7,11-12H2,1-3H3
InChIKeyQYQCSIFANCJUOG-UHFFFAOYSA-N
XLogP3.46
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 30558543
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 9200491
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 18193562
[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16541329
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 55372315
[2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781650
N-[(3,4-dimethoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 14117549
N-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17172952
methyl 4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethoxy]benzoate
CID 7965611
5-bromo-N-[(3,4-dimethoxyphenyl)methyl]-N-methylthiophene-3-carboxamide
CID 60735666
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethylphenyl)-N-methylacetamide
CID 100741439
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 55373143

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of [2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 7835486) is [2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for [2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for [2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COc1ccc(CN(C)C(=O)COC(=O)c2csc3c2CCCC3)cc1OC.
What is the InChIKey of [2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is QYQCSIFANCJUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-22(11-14-8-9-17(25-2)18(10-14)26-3)20(23)12-27-21(24)16-13-28-19-7-5-4-6-15(16)19/h8-10,13H,4-7,11-12H2,1-3H3.
What are the key properties of [2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
[2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 403.50 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 7835486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).