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

C19H25N3O4S — CID 7905012

IUPAC[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
SMILESCc1sc2ncn(CC(=O)OCC(=O)N[C@H]3CCCC[C@@H]3C)c(=O)c2c1C
InChIInChI=1S/C19H25N3O4S/c1-11-6-4-5-7-14(11)21-15(23)9-26-16(24)8-22-10-20-18-17(19(22)25)12(2)13(3)27-18/h10-11,14H,4-9H2,1-3H3,(H,21,23)/t11-,14-/m0/s1
InChIKeyRDRUMGYNEZWGPW-FZMZJTMJSA-N
MW391.49 g/mol
LogP2.31
Rot. Bonds5

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

[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate (PubChem CID 7905012) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate.

Molecular Properties

Compound Name[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
PubChem CID7905012
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Name[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
SMILESCc1sc2ncn(CC(=O)OCC(=O)N[C@H]3CCCC[C@@H]3C)c(=O)c2c1C
InChIInChI=1S/C19H25N3O4S/c1-11-6-4-5-7-14(11)21-15(23)9-26-16(24)8-22-10-20-18-17(19(22)25)12(2)13(3)27-18/h10-11,14H,4-9H2,1-3H3,(H,21,23)/t11-,14-/m0/s1
InChIKeyRDRUMGYNEZWGPW-FZMZJTMJSA-N
XLogP2.31
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[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
[(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-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7904993
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 11870221
ethyl 5-methyl-3-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 51141649
[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-oxo-2-pyrrolidin-1-ylethyl) 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7939727
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 46792790
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7904973
[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

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate?
The IUPAC name of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate (CID 7905012) is [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate.
What is the SMILES notation for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate?
The canonical SMILES for [2-[[(1S,2S)-2-methylcyclohexyl]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]3CCCC[C@@H]3C)c(=O)c2c1C.
What is the InChIKey of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate?
The InChIKey is RDRUMGYNEZWGPW-FZMZJTMJSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-11-6-4-5-7-14(11)21-15(23)9-26-16(24)8-22-10-20-18-17(19(22)25)12(2)13(3)27-18/h10-11,14H,4-9H2,1-3H3,(H,21,23)/t11-,14-/m0/s1.
What are the key properties of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate?
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate has a molecular weight of 391.49 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate is sourced from PubChem (CID 7905012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).