[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate

C22H21NO3S — CID 7735560

IUPAC[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
SMILESCc1ccc(-c2ccsc2C(=O)O[C@H](C)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C22H21NO3S/c1-15-8-10-18(11-9-15)19-12-13-27-20(19)22(25)26-16(2)21(24)23-14-17-6-4-3-5-7-17/h3-13,16H,14H2,1-2H3,(H,23,24)/t16-/m1/s1
InChIKeyKSBCSICCKRNXEP-MRXNPFEDSA-N
MW379.48 g/mol
LogP4.59
Rot. Bonds6

About [(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate

[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate (PubChem CID 7735560) has the molecular formula C22H21NO3S and a molecular weight of 379.48 g/mol. Its IUPAC name is [(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
PubChem CID7735560
Molecular FormulaC22H21NO3S
Molecular Weight379.48 g/mol
Exact Mass379.12
IUPAC Name[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
SMILESCc1ccc(-c2ccsc2C(=O)O[C@H](C)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C22H21NO3S/c1-15-8-10-18(11-9-15)19-12-13-27-20(19)22(25)26-16(2)21(24)23-14-17-6-4-3-5-7-17/h3-13,16H,14H2,1-2H3,(H,23,24)/t16-/m1/s1
InChIKeyKSBCSICCKRNXEP-MRXNPFEDSA-N
XLogP4.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7504742
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 8923408
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 8998513
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-methylthiophene-2-carboxylate
CID 46619711
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 7735731
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 7735735
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 7735654
[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 55416800
[1-(benzylamino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 42969454
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 8998561
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-(4-hydroxyphenyl)benzoate
CID 7133546
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] thiophene-3-carboxylate
CID 30402263

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate?
The IUPAC name of [(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate (CID 7735560) is [(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate.
What is the SMILES notation for [(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate?
The canonical SMILES for [(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate is Cc1ccc(-c2ccsc2C(=O)O[C@H](C)C(=O)NCc2ccccc2)cc1.
What is the InChIKey of [(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate?
The InChIKey is KSBCSICCKRNXEP-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H21NO3S/c1-15-8-10-18(11-9-15)19-12-13-27-20(19)22(25)26-16(2)21(24)23-14-17-6-4-3-5-7-17/h3-13,16H,14H2,1-2H3,(H,23,24)/t16-/m1/s1.
What are the key properties of [(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate?
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate has a molecular weight of 379.48 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate is sourced from PubChem (CID 7735560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).