[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

C17H17NO5S — CID 8820003

IUPAC[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESC[C@@H](NC(=O)COC(=O)c1ccc2c(c1)OCCO2)c1cccs1
InChIInChI=1S/C17H17NO5S/c1-11(15-3-2-8-24-15)18-16(19)10-23-17(20)12-4-5-13-14(9-12)22-7-6-21-13/h2-5,8-9,11H,6-7,10H2,1H3,(H,18,19)/t11-/m1/s1
InChIKeyPFBQSRZRIHLKML-LLVKDONJSA-N
MW347.39 g/mol
LogP2.55
Rot. Bonds5

About [2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 8820003) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is [2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
PubChem CID8820003
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Name[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESC[C@@H](NC(=O)COC(=O)c1ccc2c(c1)OCCO2)c1cccs1
InChIInChI=1S/C17H17NO5S/c1-11(15-3-2-8-24-15)18-16(19)10-23-17(20)12-4-5-13-14(9-12)22-7-6-21-13/h2-5,8-9,11H,6-7,10H2,1H3,(H,18,19)/t11-/m1/s1
InChIKeyPFBQSRZRIHLKML-LLVKDONJSA-N
XLogP2.55
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate with MolForge

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Related Compounds

1-O-methyl 4-O-[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] benzene-1,4-dicarboxylate
CID 7296474
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9491198
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7417009
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 4-hydroxybenzoate
CID 7776980
[2-oxo-2-(propan-2-ylamino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 2556610
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841864
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9491217
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 4-(diethylamino)benzoate
CID 7260131
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8658032
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 4-acetamidobenzoate
CID 7949746
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7519038
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204510

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The IUPAC name of [2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 8820003) is [2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.
What is the SMILES notation for [2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The canonical SMILES for [2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is C[C@@H](NC(=O)COC(=O)c1ccc2c(c1)OCCO2)c1cccs1.
What is the InChIKey of [2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The InChIKey is PFBQSRZRIHLKML-LLVKDONJSA-N. The full InChI is InChI=1S/C17H17NO5S/c1-11(15-3-2-8-24-15)18-16(19)10-23-17(20)12-4-5-13-14(9-12)22-7-6-21-13/h2-5,8-9,11H,6-7,10H2,1H3,(H,18,19)/t11-/m1/s1.
What are the key properties of [2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 347.39 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 8820003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).