[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,4-dimethylthieno[3,2-b]pyrrole-5-carboxylate

C19H18N2O5S — CID 3228589

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,4-dimethylthieno[3,2-b]pyrrole-5-carboxylate
SMILESCc1cc2c(cc(C(=O)OCC(=O)NCc3ccc4c(c3)OCO4)n2C)s1
InChIInChI=1S/C19H18N2O5S/c1-11-5-13-17(27-11)7-14(21(13)2)19(23)24-9-18(22)20-8-12-3-4-15-16(6-12)26-10-25-15/h3-7H,8-10H2,1-2H3,(H,20,22)
InChIKeyNDWWJUNRTQIOFR-UHFFFAOYSA-N
MW386.43 g/mol
LogP2.75
Rot. Bonds5

About [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,4-dimethylthieno[3,2-b]pyrrole-5-carboxylate

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,4-dimethylthieno[3,2-b]pyrrole-5-carboxylate (PubChem CID 3228589) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,4-dimethylthieno[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,4-dimethylthieno[3,2-b]pyrrole-5-carboxylate
PubChem CID3228589
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,4-dimethylthieno[3,2-b]pyrrole-5-carboxylate
SMILESCc1cc2c(cc(C(=O)OCC(=O)NCc3ccc4c(c3)OCO4)n2C)s1
InChIInChI=1S/C19H18N2O5S/c1-11-5-13-17(27-11)7-14(21(13)2)19(23)24-9-18(22)20-8-12-3-4-15-16(6-12)26-10-25-15/h3-7H,8-10H2,1-2H3,(H,20,22)
InChIKeyNDWWJUNRTQIOFR-UHFFFAOYSA-N
XLogP2.75
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,4-dimethylthieno[3,2-b]pyrrole-5-carboxylate with MolForge

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Related Compounds

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954905
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate
CID 7651361
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] benzoate
CID 5115531
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2357345
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2431122
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 2561903
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,5-difluorobenzoate
CID 46860608
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate
CID 7435832
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] isoquinoline-1-carboxylate
CID 71823403
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 27775958
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-phenylbenzoate
CID 2373982
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8544072

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,4-dimethylthieno[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,4-dimethylthieno[3,2-b]pyrrole-5-carboxylate (CID 3228589) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,4-dimethylthieno[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,4-dimethylthieno[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,4-dimethylthieno[3,2-b]pyrrole-5-carboxylate is Cc1cc2c(cc(C(=O)OCC(=O)NCc3ccc4c(c3)OCO4)n2C)s1.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,4-dimethylthieno[3,2-b]pyrrole-5-carboxylate?
The InChIKey is NDWWJUNRTQIOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5S/c1-11-5-13-17(27-11)7-14(21(13)2)19(23)24-9-18(22)20-8-12-3-4-15-16(6-12)26-10-25-15/h3-7H,8-10H2,1-2H3,(H,20,22).
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,4-dimethylthieno[3,2-b]pyrrole-5-carboxylate?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,4-dimethylthieno[3,2-b]pyrrole-5-carboxylate has a molecular weight of 386.43 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,4-dimethylthieno[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 3228589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).