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

C19H27N3O3S — CID 39111542

IUPACbutyl 2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetate
SMILESCCCCOC(=O)Cn1c(CN2CCCC2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C19H27N3O3S/c1-4-5-10-25-16(23)12-22-15(11-21-8-6-7-9-21)20-18-17(19(22)24)13(2)14(3)26-18/h4-12H2,1-3H3
InChIKeyMWARTDNYVTZCAF-UHFFFAOYSA-N
MW377.51 g/mol
LogP3.01
Rot. Bonds7

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

butyl 2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetate (PubChem CID 39111542) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is butyl 2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetate
PubChem CID39111542
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC Namebutyl 2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetate
SMILESCCCCOC(=O)Cn1c(CN2CCCC2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C19H27N3O3S/c1-4-5-10-25-16(23)12-22-15(11-21-8-6-7-9-21)20-18-17(19(22)24)13(2)14(3)26-18/h4-12H2,1-3H3
InChIKeyMWARTDNYVTZCAF-UHFFFAOYSA-N
XLogP3.01
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze butyl 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

propyl 2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetate
CID 39111553
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
3-butyl-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
CID 23411257
4-(5,6-dimethyl-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl)butanoic acid
CID 28896745
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
3-[3-(4-ethylphenoxy)propyl]-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 23411576

Frequently Asked Questions

What is the IUPAC name of butyl 2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetate?
The IUPAC name of butyl 2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetate (CID 39111542) is butyl 2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetate.
What is the SMILES notation for butyl 2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetate?
The canonical SMILES for butyl 2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetate is CCCCOC(=O)Cn1c(CN2CCCC2)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of butyl 2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetate?
The InChIKey is MWARTDNYVTZCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3S/c1-4-5-10-25-16(23)12-22-15(11-21-8-6-7-9-21)20-18-17(19(22)24)13(2)14(3)26-18/h4-12H2,1-3H3.
What are the key properties of butyl 2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetate?
butyl 2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetate has a molecular weight of 377.51 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]acetate is sourced from PubChem (CID 39111542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).