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

C21H25NO5S — CID 7835566

IUPAC[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOc1ccc(CCNC(=O)COC(=O)c2csc3c2CCCC3)cc1OC
InChIInChI=1S/C21H25NO5S/c1-25-17-8-7-14(11-18(17)26-2)9-10-22-20(23)12-27-21(24)16-13-28-19-6-4-3-5-15(16)19/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H,22,23)
InChIKeyBVRSPKBMPKWMSX-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.16
Rot. Bonds8

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

[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 7835566) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID7835566
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOc1ccc(CCNC(=O)COC(=O)c2csc3c2CCCC3)cc1OC
InChIInChI=1S/C21H25NO5S/c1-25-17-8-7-14(11-18(17)26-2)9-10-22-20(23)12-27-21(24)16-13-28-19-6-4-3-5-15(16)19/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H,22,23)
InChIKeyBVRSPKBMPKWMSX-UHFFFAOYSA-N
XLogP3.16
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835486
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2502549
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7623879
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-ethylbenzoate
CID 2607192
[2-oxo-2-(propylcarbamoylamino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835299
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 9064778
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] pyridine-3-carboxylate
CID 9413378
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 18151669
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835166
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-sulfanylidenepropanamide
CID 28942362
[2-(2-methylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835423
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2518969

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 7835566) is [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COc1ccc(CCNC(=O)COC(=O)c2csc3c2CCCC3)cc1OC.
What is the InChIKey of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is BVRSPKBMPKWMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-25-17-8-7-14(11-18(17)26-2)9-10-22-20(23)12-27-21(24)16-13-28-19-6-4-3-5-15(16)19/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H,22,23).
What are the key properties of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 403.50 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 7835566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).