propyl 2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetate

C18H25N3O3S — CID 39111553

IUPACpropyl 2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetate
SMILESCCCOC(=O)Cn1c(CN2CCCC2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C18H25N3O3S/c1-4-9-24-15(22)11-21-14(10-20-7-5-6-8-20)19-17-16(18(21)23)12(2)13(3)25-17/h4-11H2,1-3H3
InChIKeyOHTASGWKGVTUSN-UHFFFAOYSA-N
MW363.48 g/mol
LogP2.62
Rot. Bonds6

About propyl 2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetate

propyl 2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetate (PubChem CID 39111553) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is propyl 2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetate.

Molecular Properties

Compound Namepropyl 2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetate
PubChem CID39111553
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC Namepropyl 2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetate
SMILESCCCOC(=O)Cn1c(CN2CCCC2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C18H25N3O3S/c1-4-9-24-15(22)11-21-14(10-20-7-5-6-8-20)19-17-16(18(21)23)12(2)13(3)25-17/h4-11H2,1-3H3
InChIKeyOHTASGWKGVTUSN-UHFFFAOYSA-N
XLogP2.62
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze propyl 2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetate with MolForge

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Related Compounds

butyl 2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetate
CID 39111542
5,6-dimethyl-3-propyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-one
CID 39112036
3-[2-(azepan-1-yl)-2-oxoethyl]-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-one
CID 39111408
ethyl 4-[[2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 39110590
2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]-N-(4-methylphenyl)acetamide
CID 39110468
3-[2-(4-chlorophenoxy)ethyl]-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-one
CID 39112122
2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 39112266
N-(2,3-dichlorophenyl)-2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetamide
CID 39110764
diethyl 3-methyl-5-[[2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 23410422
4-(5,6-dimethyl-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl)butanoic acid
CID 28896745
3-[2-(azepan-1-yl)-2-oxoethyl]-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 23410604
2-[1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 51235914

Frequently Asked Questions

What is the IUPAC name of propyl 2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetate?
The IUPAC name of propyl 2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetate (CID 39111553) is propyl 2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetate.
What is the SMILES notation for propyl 2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetate?
The canonical SMILES for propyl 2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetate is CCCOC(=O)Cn1c(CN2CCCC2)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of propyl 2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetate?
The InChIKey is OHTASGWKGVTUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-4-9-24-15(22)11-21-14(10-20-7-5-6-8-20)19-17-16(18(21)23)12(2)13(3)25-17/h4-11H2,1-3H3.
What are the key properties of propyl 2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetate?
propyl 2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetate has a molecular weight of 363.48 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetate is sourced from PubChem (CID 39111553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).