tert-butyl (2S)-3-cyclohexyl-2-[(3,4-dimethylthieno[2,3-b]pyridine-2-carbonyl)amino]propanoate

C23H32N2O3S — CID 166358010

IUPACtert-butyl (2S)-3-cyclohexyl-2-[(3,4-dimethylthieno[2,3-b]pyridine-2-carbonyl)amino]propanoate
SMILESCc1ccnc2sc(C(=O)N[C@@H](CC3CCCCC3)C(=O)OC(C)(C)C)c(C)c12
InChIInChI=1S/C23H32N2O3S/c1-14-11-12-24-21-18(14)15(2)19(29-21)20(26)25-17(22(27)28-23(3,4)5)13-16-9-7-6-8-10-16/h11-12,16-17H,6-10,13H2,1-5H3,(H,25,26)/t17-/m0/s1
InChIKeyQRNIDKDQFOLJIW-KRWDZBQOSA-N
MW416.59 g/mol
LogP5.32
Rot. Bonds5

About tert-butyl (2S)-3-cyclohexyl-2-[(3,4-dimethylthieno[2,3-b]pyridine-2-carbonyl)amino]propanoate

tert-butyl (2S)-3-cyclohexyl-2-[(3,4-dimethylthieno[2,3-b]pyridine-2-carbonyl)amino]propanoate (PubChem CID 166358010) has the molecular formula C23H32N2O3S and a molecular weight of 416.59 g/mol. Its IUPAC name is tert-butyl (2S)-3-cyclohexyl-2-[(3,4-dimethylthieno[2,3-b]pyridine-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-cyclohexyl-2-[(3,4-dimethylthieno[2,3-b]pyridine-2-carbonyl)amino]propanoate
PubChem CID166358010
Molecular FormulaC23H32N2O3S
Molecular Weight416.59 g/mol
Exact Mass416.21
IUPAC Nametert-butyl (2S)-3-cyclohexyl-2-[(3,4-dimethylthieno[2,3-b]pyridine-2-carbonyl)amino]propanoate
SMILESCc1ccnc2sc(C(=O)N[C@@H](CC3CCCCC3)C(=O)OC(C)(C)C)c(C)c12
InChIInChI=1S/C23H32N2O3S/c1-14-11-12-24-21-18(14)15(2)19(29-21)20(26)25-17(22(27)28-23(3,4)5)13-16-9-7-6-8-10-16/h11-12,16-17H,6-10,13H2,1-5H3,(H,25,26)/t17-/m0/s1
InChIKeyQRNIDKDQFOLJIW-KRWDZBQOSA-N
XLogP5.32
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.59
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S)-3-cyclohexyl-2-[(3,4-dimethylthieno[2,3-b]pyridine-2-carbonyl)amino]propanoate with MolForge

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Related Compounds

3,4-dimethyl-N-(1-oxothian-4-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 154752601
ethyl (2S)-2-[(7-chlorothieno[2,3-c]pyridine-2-carbonyl)amino]-3-cyclohexylpropanoate
CID 166358003
methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4264602
tert-butyl (2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 101268797
N-(2-cyclohexylethyl)-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 53498116
N-(1-amino-3-cyclohexyl-1-oxopropan-2-yl)-5-methylpyrazine-2-carboxamide
CID 67556738
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-[(5-methylthiophene-2-carbonyl)amino]propanoic acid
CID 142509398
benzyl (2S)-3-cyclohexyl-2-[[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 59709687
(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2755927
tert-butyl 2-amino-3-cyclohexylpropanoate
CID 20814860
tert-butyl N-[(2S)-4-chloro-1-cyclohexyl-3-oxobutan-2-yl]carbamate
CID 10063585
2-[[(5-chloro-2-methyl-3-pyridinyl)amino]methyl]-N-[(2S)-3-cyclohexyl-1-(cyclopropylamino)-1-oxopropan-2-yl]-1,3-thiazole-5-carboxamide
CID 171424402

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-cyclohexyl-2-[(3,4-dimethylthieno[2,3-b]pyridine-2-carbonyl)amino]propanoate?
The IUPAC name of tert-butyl (2S)-3-cyclohexyl-2-[(3,4-dimethylthieno[2,3-b]pyridine-2-carbonyl)amino]propanoate (CID 166358010) is tert-butyl (2S)-3-cyclohexyl-2-[(3,4-dimethylthieno[2,3-b]pyridine-2-carbonyl)amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-3-cyclohexyl-2-[(3,4-dimethylthieno[2,3-b]pyridine-2-carbonyl)amino]propanoate?
The canonical SMILES for tert-butyl (2S)-3-cyclohexyl-2-[(3,4-dimethylthieno[2,3-b]pyridine-2-carbonyl)amino]propanoate is Cc1ccnc2sc(C(=O)N[C@@H](CC3CCCCC3)C(=O)OC(C)(C)C)c(C)c12.
What is the InChIKey of tert-butyl (2S)-3-cyclohexyl-2-[(3,4-dimethylthieno[2,3-b]pyridine-2-carbonyl)amino]propanoate?
The InChIKey is QRNIDKDQFOLJIW-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H32N2O3S/c1-14-11-12-24-21-18(14)15(2)19(29-21)20(26)25-17(22(27)28-23(3,4)5)13-16-9-7-6-8-10-16/h11-12,16-17H,6-10,13H2,1-5H3,(H,25,26)/t17-/m0/s1.
What are the key properties of tert-butyl (2S)-3-cyclohexyl-2-[(3,4-dimethylthieno[2,3-b]pyridine-2-carbonyl)amino]propanoate?
tert-butyl (2S)-3-cyclohexyl-2-[(3,4-dimethylthieno[2,3-b]pyridine-2-carbonyl)amino]propanoate has a molecular weight of 416.59 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-cyclohexyl-2-[(3,4-dimethylthieno[2,3-b]pyridine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 166358010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).