[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] thiophene-3-carboxylate

C19H21NO5S — CID 8645641

IUPAC[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] thiophene-3-carboxylate
SMILESCC(C)[C@@H](NC(=O)COC(=O)c1ccsc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H21NO5S/c1-12(2)18(13-3-4-15-16(9-13)24-7-6-23-15)20-17(21)10-25-19(22)14-5-8-26-11-14/h3-5,8-9,11-12,18H,6-7,10H2,1-2H3,(H,20,21)/t18-/m1/s1
InChIKeyNWQCCUILAKCJDW-GOSISDBHSA-N
MW375.45 g/mol
LogP3.19
Rot. Bonds6

About [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] thiophene-3-carboxylate

[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] thiophene-3-carboxylate (PubChem CID 8645641) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] thiophene-3-carboxylate.

Molecular Properties

Compound Name[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] thiophene-3-carboxylate
PubChem CID8645641
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] thiophene-3-carboxylate
SMILESCC(C)[C@@H](NC(=O)COC(=O)c1ccsc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H21NO5S/c1-12(2)18(13-3-4-15-16(9-13)24-7-6-23-15)20-17(21)10-25-19(22)14-5-8-26-11-14/h3-5,8-9,11-12,18H,6-7,10H2,1-2H3,(H,20,21)/t18-/m1/s1
InChIKeyNWQCCUILAKCJDW-GOSISDBHSA-N
XLogP3.19
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 9198548
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 9228841
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 9079131
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8644683
[2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 3,4-difluorobenzoate
CID 9490841
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] pyrazine-2-carboxylate
CID 9196633
[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate
CID 16567332
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-ethoxybenzoate
CID 9197539
methyl 4-[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethoxy]benzoate
CID 9019591
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 9013844
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 8820003
[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 2,4-difluorobenzoate
CID 9200289

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] thiophene-3-carboxylate?
The IUPAC name of [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] thiophene-3-carboxylate (CID 8645641) is [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] thiophene-3-carboxylate.
What is the SMILES notation for [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] thiophene-3-carboxylate?
The canonical SMILES for [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] thiophene-3-carboxylate is CC(C)[C@@H](NC(=O)COC(=O)c1ccsc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] thiophene-3-carboxylate?
The InChIKey is NWQCCUILAKCJDW-GOSISDBHSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-12(2)18(13-3-4-15-16(9-13)24-7-6-23-15)20-17(21)10-25-19(22)14-5-8-26-11-14/h3-5,8-9,11-12,18H,6-7,10H2,1-2H3,(H,20,21)/t18-/m1/s1.
What are the key properties of [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] thiophene-3-carboxylate?
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] thiophene-3-carboxylate has a molecular weight of 375.45 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] thiophene-3-carboxylate is sourced from PubChem (CID 8645641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).