[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate

C21H25NO5S — CID 8644683

IUPAC[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)c(C)s1
InChIInChI=1S/C21H25NO5S/c1-12(2)20(15-5-6-17-18(10-15)26-8-7-25-17)22-19(23)11-27-21(24)16-9-13(3)28-14(16)4/h5-6,9-10,12,20H,7-8,11H2,1-4H3,(H,22,23)/t20-/m0/s1
InChIKeyDVSUDHIBYWPCJQ-FQEVSTJZSA-N
MW403.50 g/mol
LogP3.81
Rot. Bonds6

About [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate

[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate (PubChem CID 8644683) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
PubChem CID8644683
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)c(C)s1
InChIInChI=1S/C21H25NO5S/c1-12(2)20(15-5-6-17-18(10-15)26-8-7-25-17)22-19(23)11-27-21(24)16-9-13(3)28-14(16)4/h5-6,9-10,12,20H,7-8,11H2,1-4H3,(H,22,23)/t20-/m0/s1
InChIKeyDVSUDHIBYWPCJQ-FQEVSTJZSA-N
XLogP3.81
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8878577
[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate
CID 16567332
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] thiophene-3-carboxylate
CID 8645641
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-ethoxybenzoate
CID 9197539
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 9013844
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 9198548
[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 2,4-difluorobenzoate
CID 9200289
[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-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] pyrazine-2-carboxylate
CID 9196633
[2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-ethoxybenzoate
CID 9197632
[2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 3,4-difluorobenzoate
CID 9490841

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate (CID 8644683) is [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate is Cc1cc(C(=O)OCC(=O)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)c(C)s1.
What is the InChIKey of [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate?
The InChIKey is DVSUDHIBYWPCJQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-12(2)20(15-5-6-17-18(10-15)26-8-7-25-17)22-19(23)11-27-21(24)16-9-13(3)28-14(16)4/h5-6,9-10,12,20H,7-8,11H2,1-4H3,(H,22,23)/t20-/m0/s1.
What are the key properties of [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate?
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate has a molecular weight of 403.50 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 8644683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).