[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] thiophene-2-carboxylate

C17H17NO3S — CID 2377528

IUPAC[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] thiophene-2-carboxylate
SMILESO=C(COC(=O)c1cccs1)N[C@@H]1CCCc2ccccc21
InChIInChI=1S/C17H17NO3S/c19-16(11-21-17(20)15-9-4-10-22-15)18-14-8-3-6-12-5-1-2-7-13(12)14/h1-2,4-5,7,9-10,14H,3,6,8,11H2,(H,18,19)/t14-/m1/s1
InChIKeyYRIOFTFPXQZYSB-CQSZACIVSA-N
MW315.39 g/mol
LogP3.10
Rot. Bonds4

About [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] thiophene-2-carboxylate

[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] thiophene-2-carboxylate (PubChem CID 2377528) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] thiophene-2-carboxylate
PubChem CID2377528
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] thiophene-2-carboxylate
SMILESO=C(COC(=O)c1cccs1)N[C@@H]1CCCc2ccccc21
InChIInChI=1S/C17H17NO3S/c19-16(11-21-17(20)15-9-4-10-22-15)18-14-8-3-6-12-5-1-2-7-13(12)14/h1-2,4-5,7,9-10,14H,3,6,8,11H2,(H,18,19)/t14-/m1/s1
InChIKeyYRIOFTFPXQZYSB-CQSZACIVSA-N
XLogP3.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-Oxo-2-(3-phenylpropylamino)ethyl] 3-methylthiophene-2-carboxylate
CID 2099233
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2373980
[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2413047
[(2-Phenylethyl)carbamoyl]methyl 3-methylthiophene-2-carboxylate
CID 2436450
2-Oxo-2-[(thiophen-2-ylmethyl)amino]ethyl 2-methylbenzoate
CID 2480348
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,6-difluorobenzoate
CID 2481084
2-(Benzylamino)-2-oxoethyl 3-methylthiophene-2-carboxylate
CID 3266695
[2-[(2-Methylcyclohexyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 4282910
[2-[2-(4-Fluorophenyl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate
CID 8630918
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] thiophene-2-carboxylate
CID 4043857
[2-(benzhydrylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
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2-(Benzylamino)-2-oxoethyl thiophene-2-carboxylate
CID 2355161

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] thiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] thiophene-2-carboxylate (CID 2377528) is [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] thiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] thiophene-2-carboxylate is O=C(COC(=O)c1cccs1)N[C@@H]1CCCc2ccccc21.
What is the InChIKey of [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] thiophene-2-carboxylate?
The InChIKey is YRIOFTFPXQZYSB-CQSZACIVSA-N. The full InChI is InChI=1S/C17H17NO3S/c19-16(11-21-17(20)15-9-4-10-22-15)18-14-8-3-6-12-5-1-2-7-13(12)14/h1-2,4-5,7,9-10,14H,3,6,8,11H2,(H,18,19)/t14-/m1/s1.
What are the key properties of [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] thiophene-2-carboxylate?
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] thiophene-2-carboxylate has a molecular weight of 315.39 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] thiophene-2-carboxylate is sourced from PubChem (CID 2377528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).