[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate

C19H21NO6S — CID 46644670

IUPAC[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OC(C)C(=O)c2ccc(CNC(C)=O)s2)cc1OC
InChIInChI=1S/C19H21NO6S/c1-11(18(22)17-8-6-14(27-17)10-20-12(2)21)26-19(23)13-5-7-15(24-3)16(9-13)25-4/h5-9,11H,10H2,1-4H3,(H,20,21)
InChIKeyZCVFXCDWJPVQJC-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.83
Rot. Bonds8

About [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate

[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate (PubChem CID 46644670) has the molecular formula C19H21NO6S and a molecular weight of 391.45 g/mol. Its IUPAC name is [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
PubChem CID46644670
Molecular FormulaC19H21NO6S
Molecular Weight391.45 g/mol
Exact Mass391.11
IUPAC Name[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OC(C)C(=O)c2ccc(CNC(C)=O)s2)cc1OC
InChIInChI=1S/C19H21NO6S/c1-11(18(22)17-8-6-14(27-17)10-20-12(2)21)26-19(23)13-5-7-15(24-3)16(9-13)25-4/h5-9,11H,10H2,1-4H3,(H,20,21)
InChIKeyZCVFXCDWJPVQJC-UHFFFAOYSA-N
XLogP2.83
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 46644557
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2,4-dimethoxybenzoate
CID 46644555
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 55374067
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)propanoate
CID 55448186
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate
CID 46645247
[(2R)-1-amino-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2592042
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate
CID 46644651
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 8514669
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 46644464
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-(2-chlorophenyl)acetate
CID 55448922
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2099281
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
CID 55449881

Frequently Asked Questions

What is the IUPAC name of [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate?
The IUPAC name of [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate (CID 46644670) is [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate?
The canonical SMILES for [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)OC(C)C(=O)c2ccc(CNC(C)=O)s2)cc1OC.
What is the InChIKey of [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate?
The InChIKey is ZCVFXCDWJPVQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6S/c1-11(18(22)17-8-6-14(27-17)10-20-12(2)21)26-19(23)13-5-7-15(24-3)16(9-13)25-4/h5-9,11H,10H2,1-4H3,(H,20,21).
What are the key properties of [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate?
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate has a molecular weight of 391.45 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 46644670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).