[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate

C20H19NO3S — CID 8960081

IUPAC[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
SMILESCc1ccc(CNC(=O)[C@@H](C)OC(=O)c2cc3ccccc3s2)cc1
InChIInChI=1S/C20H19NO3S/c1-13-7-9-15(10-8-13)12-21-19(22)14(2)24-20(23)18-11-16-5-3-4-6-17(16)25-18/h3-11,14H,12H2,1-2H3,(H,21,22)/t14-/m1/s1
InChIKeyRLSDVHZJFNPMTC-CQSZACIVSA-N
MW353.44 g/mol
LogP4.07
Rot. Bonds5

About [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate

[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate (PubChem CID 8960081) has the molecular formula C20H19NO3S and a molecular weight of 353.44 g/mol. Its IUPAC name is [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
PubChem CID8960081
Molecular FormulaC20H19NO3S
Molecular Weight353.44 g/mol
Exact Mass353.11
IUPAC Name[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
SMILESCc1ccc(CNC(=O)[C@@H](C)OC(=O)c2cc3ccccc3s2)cc1
InChIInChI=1S/C20H19NO3S/c1-13-7-9-15(10-8-13)12-21-19(22)14(2)24-20(23)18-11-16-5-3-4-6-17(16)25-18/h3-11,14H,12H2,1-2H3,(H,21,22)/t14-/m1/s1
InChIKeyRLSDVHZJFNPMTC-CQSZACIVSA-N
XLogP4.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 7490353
[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 55416800
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 7887319
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 7887409
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 7887410
[1-(4-acetylanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 43030527
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 46625247
[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 9309649
[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxylate
CID 18291572
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 8739186
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786528
[1-(benzylamino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 42969454

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate?
The IUPAC name of [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate (CID 8960081) is [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate?
The canonical SMILES for [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate is Cc1ccc(CNC(=O)[C@@H](C)OC(=O)c2cc3ccccc3s2)cc1.
What is the InChIKey of [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate?
The InChIKey is RLSDVHZJFNPMTC-CQSZACIVSA-N. The full InChI is InChI=1S/C20H19NO3S/c1-13-7-9-15(10-8-13)12-21-19(22)14(2)24-20(23)18-11-16-5-3-4-6-17(16)25-18/h3-11,14H,12H2,1-2H3,(H,21,22)/t14-/m1/s1.
What are the key properties of [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate?
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate has a molecular weight of 353.44 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8960081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).