[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate

C19H15NO5S — CID 8666075

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)sc2ccccc12
InChIInChI=1S/C19H15NO5S/c1-11-13-4-2-3-5-16(13)26-18(11)19(22)23-9-17(21)20-12-6-7-14-15(8-12)25-10-24-14/h2-8H,9-10H2,1H3,(H,20,21)
InChIKeyFQOBQLWWFFXXOG-UHFFFAOYSA-N
MW369.40 g/mol
LogP3.73
Rot. Bonds4

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 8666075) has the molecular formula C19H15NO5S and a molecular weight of 369.40 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
PubChem CID8666075
Molecular FormulaC19H15NO5S
Molecular Weight369.40 g/mol
Exact Mass369.07
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)sc2ccccc12
InChIInChI=1S/C19H15NO5S/c1-11-13-4-2-3-5-16(13)26-18(11)19(22)23-9-17(21)20-12-6-7-14-15(8-12)25-10-24-14/h2-8H,9-10H2,1H3,(H,20,21)
InChIKeyFQOBQLWWFFXXOG-UHFFFAOYSA-N
XLogP3.73
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954881
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666477
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666544
[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 42038893
4-O-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239662
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(methylamino)benzoate
CID 7373054
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-methoxybenzoate
CID 2510669
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2518258
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3570516
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 8869235
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7850127
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666319

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate (CID 8666075) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate is Cc1c(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)sc2ccccc12.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is FQOBQLWWFFXXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO5S/c1-11-13-4-2-3-5-16(13)26-18(11)19(22)23-9-17(21)20-12-6-7-14-15(8-12)25-10-24-14/h2-8H,9-10H2,1H3,(H,20,21).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 369.40 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8666075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).