methyl 4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoate

C15H19N3O4S — CID 3358713

IUPACmethyl 4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)Cn1cnc2sc(C)c(C)c2c1=O
InChIInChI=1S/C15H19N3O4S/c1-9-10(2)23-14-13(9)15(21)18(8-17-14)7-11(19)16-6-4-5-12(20)22-3/h8H,4-7H2,1-3H3,(H,16,19)
InChIKeyFFWUMNCHEBCGKM-UHFFFAOYSA-N
MW337.40 g/mol
LogP1.14
Rot. Bonds6

About methyl 4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoate

methyl 4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoate (PubChem CID 3358713) has the molecular formula C15H19N3O4S and a molecular weight of 337.40 g/mol. Its IUPAC name is methyl 4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoate
PubChem CID3358713
Molecular FormulaC15H19N3O4S
Molecular Weight337.40 g/mol
Exact Mass337.11
IUPAC Namemethyl 4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)Cn1cnc2sc(C)c(C)c2c1=O
InChIInChI=1S/C15H19N3O4S/c1-9-10(2)23-14-13(9)15(21)18(8-17-14)7-11(19)16-6-4-5-12(20)22-3/h8H,4-7H2,1-3H3,(H,16,19)
InChIKeyFFWUMNCHEBCGKM-UHFFFAOYSA-N
XLogP1.14
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminoethyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 39161648
4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(4-propan-2-ylphenyl)butanamide
CID 22333946
4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-(4-phenoxyphenyl)butanamide
CID 22333912
4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]butanamide
CID 22333950
[2-oxo-2-(propylamino)ethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7905002
4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]butanamide
CID 126478726
[2-(3-methylbutylamino)-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7904983
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 9370444
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[2-(furan-2-yl)ethyl]acetamide
CID 17442147
3-[2-(butylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23410645
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]acetamide
CID 22333922
3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoic acid
CID 39164695

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoate (CID 3358713) is methyl 4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoate is COC(=O)CCCNC(=O)Cn1cnc2sc(C)c(C)c2c1=O.
What is the InChIKey of methyl 4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoate?
The InChIKey is FFWUMNCHEBCGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4S/c1-9-10(2)23-14-13(9)15(21)18(8-17-14)7-11(19)16-6-4-5-12(20)22-3/h8H,4-7H2,1-3H3,(H,16,19).
What are the key properties of methyl 4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoate?
methyl 4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoate has a molecular weight of 337.40 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoate is sourced from PubChem (CID 3358713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).