[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate

C20H27N3O4S — CID 11919036

IUPAC[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
SMILESCc1sc2ncn(CC(=O)OCC(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)c(=O)c2c1C
InChIInChI=1S/C20H27N3O4S/c1-11-6-5-7-15(12(11)2)22-16(24)9-27-17(25)8-23-10-21-19-18(20(23)26)13(3)14(4)28-19/h10-12,15H,5-9H2,1-4H3,(H,22,24)/t11-,12-,15+/m0/s1
InChIKeyXGERNYFVIRAYFC-SLEUVZQESA-N
MW405.52 g/mol
LogP2.56
Rot. Bonds5

About [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate

[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate (PubChem CID 11919036) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate.

Molecular Properties

Compound Name[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
PubChem CID11919036
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Name[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
SMILESCc1sc2ncn(CC(=O)OCC(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)c(=O)c2c1C
InChIInChI=1S/C20H27N3O4S/c1-11-6-5-7-15(12(11)2)22-16(24)9-27-17(25)8-23-10-21-19-18(20(23)26)13(3)14(4)28-19/h10-12,15H,5-9H2,1-4H3,(H,22,24)/t11-,12-,15+/m0/s1
InChIKeyXGERNYFVIRAYFC-SLEUVZQESA-N
XLogP2.56
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate with MolForge

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Related Compounds

[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7905012
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 11870221
ethyl 3-[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 11923265
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7904993
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 11919029
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7905039
[2-oxo-2-(propylamino)ethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7905002
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 5135668
(2-oxo-2-pyrrolidin-1-ylethyl) 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7939727
[2-(4-methylanilino)-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7939681
[2-(3-methylbutylamino)-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7904983
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7904973

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate?
The IUPAC name of [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate (CID 11919036) is [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate.
What is the SMILES notation for [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate?
The canonical SMILES for [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate is Cc1sc2ncn(CC(=O)OCC(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)c(=O)c2c1C.
What is the InChIKey of [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate?
The InChIKey is XGERNYFVIRAYFC-SLEUVZQESA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-11-6-5-7-15(12(11)2)22-16(24)9-27-17(25)8-23-10-21-19-18(20(23)26)13(3)14(4)28-19/h10-12,15H,5-9H2,1-4H3,(H,22,24)/t11-,12-,15+/m0/s1.
What are the key properties of [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate?
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate has a molecular weight of 405.52 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate is sourced from PubChem (CID 11919036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).