[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C22H31N3O3S — CID 8881990

IUPAC[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCc1nn(C)c(C)c1NC(=O)[C@@H](C)OC(=O)c1cc2c(s1)CC[C@H](C(C)(C)C)C2
InChIInChI=1S/C22H31N3O3S/c1-12-19(13(2)25(7)24-12)23-20(26)14(3)28-21(27)18-11-15-10-16(22(4,5)6)8-9-17(15)29-18/h11,14,16H,8-10H2,1-7H3,(H,23,26)/t14-,16+/m1/s1
InChIKeyAXKZRIBYKWQRGG-ZBFHGGJFSA-N
MW417.58 g/mol
LogP4.43
Rot. Bonds4

About [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 8881990) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID8881990
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC Name[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCc1nn(C)c(C)c1NC(=O)[C@@H](C)OC(=O)c1cc2c(s1)CC[C@H](C(C)(C)C)C2
InChIInChI=1S/C22H31N3O3S/c1-12-19(13(2)25(7)24-12)23-20(26)14(3)28-21(27)18-11-15-10-16(22(4,5)6)8-9-17(15)29-18/h11,14,16H,8-10H2,1-7H3,(H,23,26)/t14-,16+/m1/s1
InChIKeyAXKZRIBYKWQRGG-ZBFHGGJFSA-N
XLogP4.43
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7652335
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7652323
[(2S)-1-amino-1-oxopropan-2-yl] (5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7652336
[(2S)-1-amino-1-oxopropan-2-yl] (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7652339
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 8935217
[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 8949100
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] thiophene-2-carboxylate
CID 8648821
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 8984775
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 8984777
methyl 6-tert-butyl-2-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyloxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23831894
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7401577
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7402132

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 8881990) is [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is Cc1nn(C)c(C)c1NC(=O)[C@@H](C)OC(=O)c1cc2c(s1)CC[C@H](C(C)(C)C)C2.
What is the InChIKey of [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is AXKZRIBYKWQRGG-ZBFHGGJFSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-12-19(13(2)25(7)24-12)23-20(26)14(3)28-21(27)18-11-15-10-16(22(4,5)6)8-9-17(15)29-18/h11,14,16H,8-10H2,1-7H3,(H,23,26)/t14-,16+/m1/s1.
What are the key properties of [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 417.58 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8881990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).