[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate

C18H23N3O3S2 — CID 7736007

IUPAC[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](C)OC(=O)CSc1ncnc2sccc12
InChIInChI=1S/C18H23N3O3S2/c1-11-5-3-4-6-14(11)21-16(23)12(2)24-15(22)9-26-18-13-7-8-25-17(13)19-10-20-18/h7-8,10-12,14H,3-6,9H2,1-2H3,(H,21,23)/t11-,12-,14+/m1/s1
InChIKeyWOKOXEUEHAAHJW-BZPMIXESSA-N
MW393.53 g/mol
LogP3.41
Rot. Bonds6

About [(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate

[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate (PubChem CID 7736007) has the molecular formula C18H23N3O3S2 and a molecular weight of 393.53 g/mol. Its IUPAC name is [(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate.

Molecular Properties

Compound Name[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
PubChem CID7736007
Molecular FormulaC18H23N3O3S2
Molecular Weight393.53 g/mol
Exact Mass393.12
IUPAC Name[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](C)OC(=O)CSc1ncnc2sccc12
InChIInChI=1S/C18H23N3O3S2/c1-11-5-3-4-6-14(11)21-16(23)12(2)24-15(22)9-26-18-13-7-8-25-17(13)19-10-20-18/h7-8,10-12,14H,3-6,9H2,1-2H3,(H,21,23)/t11-,12-,14+/m1/s1
InChIKeyWOKOXEUEHAAHJW-BZPMIXESSA-N
XLogP3.41
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 11914441
(2R)-N-[(1R,2R)-2-methylcyclohexyl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanamide
CID 7889406
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 11914450
[(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7735709
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 8951684
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate
CID 98595933
[(2S)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate
CID 124725044
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 8951494
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7735986
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 8951561
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 8951579
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7735994

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
The IUPAC name of [(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate (CID 7736007) is [(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate.
What is the SMILES notation for [(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
The canonical SMILES for [(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate is C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](C)OC(=O)CSc1ncnc2sccc12.
What is the InChIKey of [(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
The InChIKey is WOKOXEUEHAAHJW-BZPMIXESSA-N. The full InChI is InChI=1S/C18H23N3O3S2/c1-11-5-3-4-6-14(11)21-16(23)12(2)24-15(22)9-26-18-13-7-8-25-17(13)19-10-20-18/h7-8,10-12,14H,3-6,9H2,1-2H3,(H,21,23)/t11-,12-,14+/m1/s1.
What are the key properties of [(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate?
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate has a molecular weight of 393.53 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate is sourced from PubChem (CID 7736007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).