ethyl 5-methyl-3-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C19H25N3O4S — CID 51141649

IUPACethyl 5-methyl-3-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncn(CC(=O)NC3CCCCC3C)c(=O)c2c1C
InChIInChI=1S/C19H25N3O4S/c1-4-26-19(25)16-12(3)15-17(27-16)20-10-22(18(15)24)9-14(23)21-13-8-6-5-7-11(13)2/h10-11,13H,4-9H2,1-3H3,(H,21,23)
InChIKeyFBVSQWVEPXPEHH-UHFFFAOYSA-N
MW391.49 g/mol
LogP2.64
Rot. Bonds5

About ethyl 5-methyl-3-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

ethyl 5-methyl-3-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 51141649) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is ethyl 5-methyl-3-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-3-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID51141649
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Nameethyl 5-methyl-3-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncn(CC(=O)NC3CCCCC3C)c(=O)c2c1C
InChIInChI=1S/C19H25N3O4S/c1-4-26-19(25)16-12(3)15-17(27-16)20-10-22(18(15)24)9-14(23)21-13-8-6-5-7-11(13)2/h10-11,13H,4-9H2,1-3H3,(H,21,23)
InChIKeyFBVSQWVEPXPEHH-UHFFFAOYSA-N
XLogP2.64
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 ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 5-methyl-3-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

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-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7905012
ethyl 6-methyl-3-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
CID 8652028
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 11870221
N-[(1S,2R)-2-methylcyclohexyl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 7886039
diethyl 5-[[2-(6-ethoxycarbonyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2792344
ethyl 5-methyl-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 1078234
ethyl 3-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 8809449
[(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
ethyl 3-[2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 8809441
3-[2-(cyclopropylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 45395953
ethyl 3-[2-(butylcarbamoylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 8734585

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-3-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-methyl-3-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 51141649) is ethyl 5-methyl-3-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-methyl-3-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-methyl-3-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncn(CC(=O)NC3CCCCC3C)c(=O)c2c1C.
What is the InChIKey of ethyl 5-methyl-3-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is FBVSQWVEPXPEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-4-26-19(25)16-12(3)15-17(27-16)20-10-22(18(15)24)9-14(23)21-13-8-6-5-7-11(13)2/h10-11,13H,4-9H2,1-3H3,(H,21,23).
What are the key properties of ethyl 5-methyl-3-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 5-methyl-3-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 391.49 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-3-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 51141649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).