[2-(2,4-dimethoxyanilino)-2-oxoethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate

C23H21NO7S — CID 31772594

IUPAC[2-(2,4-dimethoxyanilino)-2-oxoethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)c2ccc(-c3ccc4c(c3)OCCO4)s2)c(OC)c1
InChIInChI=1S/C23H21NO7S/c1-27-15-4-5-16(18(12-15)28-2)24-22(25)13-31-23(26)21-8-7-20(32-21)14-3-6-17-19(11-14)30-10-9-29-17/h3-8,11-12H,9-10,13H2,1-2H3,(H,24,25)
InChIKeyPXGRYVKAEBPDRW-UHFFFAOYSA-N
MW455.49 g/mol
LogP4.00
Rot. Bonds7

About [2-(2,4-dimethoxyanilino)-2-oxoethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate

[2-(2,4-dimethoxyanilino)-2-oxoethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate (PubChem CID 31772594) has the molecular formula C23H21NO7S and a molecular weight of 455.49 g/mol. Its IUPAC name is [2-(2,4-dimethoxyanilino)-2-oxoethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2,4-dimethoxyanilino)-2-oxoethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
PubChem CID31772594
Molecular FormulaC23H21NO7S
Molecular Weight455.49 g/mol
Exact Mass455.10
IUPAC Name[2-(2,4-dimethoxyanilino)-2-oxoethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)c2ccc(-c3ccc4c(c3)OCCO4)s2)c(OC)c1
InChIInChI=1S/C23H21NO7S/c1-27-15-4-5-16(18(12-15)28-2)24-22(25)13-31-23(26)21-8-7-20(32-21)14-3-6-17-19(11-14)30-10-9-29-17/h3-8,11-12H,9-10,13H2,1-2H3,(H,24,25)
InChIKeyPXGRYVKAEBPDRW-UHFFFAOYSA-N
XLogP4.00
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
CID 43036607
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
CID 16601451
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,4-dimethoxyphenyl)-4-oxobutanamide
CID 51143686
[2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7723917
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 7146845
[2-(2-methoxyanilino)-2-oxoethyl] 5-(4-chlorophenyl)thiophene-2-carboxylate
CID 7847863
[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
CID 16578890
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methoxy-5-methylphenyl)thiophene-2-carboxamide
CID 37344996
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 4828826
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(2,4-dimethoxyphenyl)acetamide
CID 9445381
[2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2555819
(2-oxo-2-piperidin-1-ylethyl) 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
CID 18085272

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate?
The IUPAC name of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate (CID 31772594) is [2-(2,4-dimethoxyanilino)-2-oxoethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate.
What is the SMILES notation for [2-(2,4-dimethoxyanilino)-2-oxoethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate?
The canonical SMILES for [2-(2,4-dimethoxyanilino)-2-oxoethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate is COc1ccc(NC(=O)COC(=O)c2ccc(-c3ccc4c(c3)OCCO4)s2)c(OC)c1.
What is the InChIKey of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate?
The InChIKey is PXGRYVKAEBPDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO7S/c1-27-15-4-5-16(18(12-15)28-2)24-22(25)13-31-23(26)21-8-7-20(32-21)14-3-6-17-19(11-14)30-10-9-29-17/h3-8,11-12H,9-10,13H2,1-2H3,(H,24,25).
What are the key properties of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate?
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate has a molecular weight of 455.49 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethoxyanilino)-2-oxoethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate is sourced from PubChem (CID 31772594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).