[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate

C20H23NO5S — CID 7651361

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate
SMILESCCCc1sc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1CC
InChIInChI=1S/C20H23NO5S/c1-3-5-17-14(4-2)9-18(27-17)20(23)24-11-19(22)21-10-13-6-7-15-16(8-13)26-12-25-15/h6-9H,3-5,10-12H2,1-2H3,(H,21,22)
InChIKeyKAYOKQKZXAPRSI-UHFFFAOYSA-N
MW389.47 g/mol
LogP3.46
Rot. Bonds8

About [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate (PubChem CID 7651361) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate
PubChem CID7651361
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate
SMILESCCCc1sc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1CC
InChIInChI=1S/C20H23NO5S/c1-3-5-17-14(4-2)9-18(27-17)20(23)24-11-19(22)21-10-13-6-7-15-16(8-13)26-12-25-15/h6-9H,3-5,10-12H2,1-2H3,(H,21,22)
InChIKeyKAYOKQKZXAPRSI-UHFFFAOYSA-N
XLogP3.46
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-5-propylthiophene-2-carboxamide
CID 9035628
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] benzoate
CID 5115531
[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] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2357345
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8855028
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8544072
[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
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,4-dimethylthieno[3,2-b]pyrrole-5-carboxylate
CID 3228589
(2-anilino-2-oxoethyl) 4-ethyl-5-propylthiophene-2-carboxylate
CID 7651356
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
CID 18203621

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate (CID 7651361) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate is CCCc1sc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1CC.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate?
The InChIKey is KAYOKQKZXAPRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-3-5-17-14(4-2)9-18(27-17)20(23)24-11-19(22)21-10-13-6-7-15-16(8-13)26-12-25-15/h6-9H,3-5,10-12H2,1-2H3,(H,21,22).
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate has a molecular weight of 389.47 g/mol, XLogP of 3.46, 8 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-ylmethylamino)-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate is sourced from PubChem (CID 7651361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).