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

C19H21NO3S — CID 7837679

IUPAC[(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)O[C@H](C)C(=O)N[C@@H]1CCCc2ccccc21
InChIInChI=1S/C19H21NO3S/c1-12-10-11-24-17(12)19(22)23-13(2)18(21)20-16-9-5-7-14-6-3-4-8-15(14)16/h3-4,6,8,10-11,13,16H,5,7,9H2,1-2H3,(H,20,21)/t13-,16-/m1/s1
InChIKeyXAPSXQRDHJKYTC-CZUORRHYSA-N
MW343.45 g/mol
LogP3.80
Rot. Bonds4

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

[(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-methylthiophene-2-carboxylate (PubChem CID 7837679) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-methylthiophene-2-carboxylate
PubChem CID7837679
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name[(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)O[C@H](C)C(=O)N[C@@H]1CCCc2ccccc21
InChIInChI=1S/C19H21NO3S/c1-12-10-11-24-17(12)19(22)23-13(2)18(21)20-16-9-5-7-14-6-3-4-8-15(14)16/h3-4,6,8,10-11,13,16H,5,7,9H2,1-2H3,(H,20,21)/t13-,16-/m1/s1
InChIKeyXAPSXQRDHJKYTC-CZUORRHYSA-N
XLogP3.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.80
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
[1-(4-Fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl] thiophene-2-carboxylate
CID 3220334
2-(Benzylamino)-2-oxoethyl 3-methylthiophene-2-carboxylate
CID 3266695
[2-[(2-Methylcyclohexyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 4282910
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] thiophene-2-carboxylate
CID 4043857
2-(Benzylamino)-2-oxoethyl thiophene-2-carboxylate
CID 2355161
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,4-dimethylbenzoate
CID 2364533
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,5-dimethylbenzoate
CID 2481081

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-methylthiophene-2-carboxylate?
The IUPAC name of [(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-methylthiophene-2-carboxylate (CID 7837679) is [(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-methylthiophene-2-carboxylate.
What is the SMILES notation for [(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-methylthiophene-2-carboxylate?
The canonical SMILES for [(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-methylthiophene-2-carboxylate is Cc1ccsc1C(=O)O[C@H](C)C(=O)N[C@@H]1CCCc2ccccc21.
What is the InChIKey of [(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-methylthiophene-2-carboxylate?
The InChIKey is XAPSXQRDHJKYTC-CZUORRHYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-12-10-11-24-17(12)19(22)23-13(2)18(21)20-16-9-5-7-14-6-3-4-8-15(14)16/h3-4,6,8,10-11,13,16H,5,7,9H2,1-2H3,(H,20,21)/t13-,16-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-methylthiophene-2-carboxylate?
[(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-methylthiophene-2-carboxylate has a molecular weight of 343.45 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 7837679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).