4-O-[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate

C19H19NO6S — CID 27352967

IUPAC4-O-[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OCC(=O)c2ccc(CCNC(C)=O)s2)cc1
InChIInChI=1S/C19H19NO6S/c1-12(21)20-10-9-15-7-8-17(27-15)16(22)11-26-19(24)14-5-3-13(4-6-14)18(23)25-2/h3-8H,9-11H2,1-2H3,(H,20,21)
InChIKeyBOMIMPXWAVZQKW-UHFFFAOYSA-N
MW389.43 g/mol
LogP2.25
Rot. Bonds8

About 4-O-[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate

4-O-[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate (PubChem CID 27352967) has the molecular formula C19H19NO6S and a molecular weight of 389.43 g/mol. Its IUPAC name is 4-O-[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
PubChem CID27352967
Molecular FormulaC19H19NO6S
Molecular Weight389.43 g/mol
Exact Mass389.09
IUPAC Name4-O-[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OCC(=O)c2ccc(CCNC(C)=O)s2)cc1
InChIInChI=1S/C19H19NO6S/c1-12(21)20-10-9-15-7-8-17(27-15)16(22)11-26-19(24)14-5-3-13(4-6-14)18(23)25-2/h3-8H,9-11H2,1-2H3,(H,20,21)
InChIKeyBOMIMPXWAVZQKW-UHFFFAOYSA-N
XLogP2.25
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-O-[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate with MolForge

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Related Compounds

[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 4-(diethylamino)benzoate
CID 27313335
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 27591988
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 27312671
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 3,4-diethoxybenzoate
CID 27315281
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-methylbenzoate
CID 27312891
methyl 4-[2-(5-acetylthiophen-2-yl)ethylcarbamoyl]benzoate
CID 91817348
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 5-(4-fluorophenyl)thiophene-2-carboxylate
CID 46645492
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 46645402
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 55448931
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 8569042
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 18100897
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-phenylmethoxybenzoate
CID 27312952

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate (CID 27352967) is 4-O-[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OCC(=O)c2ccc(CCNC(C)=O)s2)cc1.
What is the InChIKey of 4-O-[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate?
The InChIKey is BOMIMPXWAVZQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6S/c1-12(21)20-10-9-15-7-8-17(27-15)16(22)11-26-19(24)14-5-3-13(4-6-14)18(23)25-2/h3-8H,9-11H2,1-2H3,(H,20,21).
What are the key properties of 4-O-[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate?
4-O-[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate has a molecular weight of 389.43 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 27352967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).