butyl 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C12H14N2O3S — CID 112724737

IUPACbutyl 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCCCOC(=O)c1sc2nc[nH]c(=O)c2c1C
InChIInChI=1S/C12H14N2O3S/c1-3-4-5-17-12(16)9-7(2)8-10(15)13-6-14-11(8)18-9/h6H,3-5H2,1-2H3,(H,13,14,15)
InChIKeyYXIVBXOUMHKBOI-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.25
Rot. Bonds4

About butyl 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

butyl 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 112724737) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is butyl 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebutyl 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID112724737
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Namebutyl 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCCCOC(=O)c1sc2nc[nH]c(=O)c2c1C
InChIInChI=1S/C12H14N2O3S/c1-3-4-5-17-12(16)9-7(2)8-10(15)13-6-14-11(8)18-9/h6H,3-5H2,1-2H3,(H,13,14,15)
InChIKeyYXIVBXOUMHKBOI-UHFFFAOYSA-N
XLogP2.25
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 731240
5-O-butyl 2-O-ethyl 3,4-dimethylthieno[2,3-b]thiophene-2,5-dicarboxylate
CID 118186346
5-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 82097099
N-(1,3-dihydroxypropan-2-yl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 65312350
(2S)-2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]butanoic acid
CID 39164951
methyl 3-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]propanoate
CID 60628973
6-ethyl-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 23330414
N-(1-hydroxy-2-methylbutan-2-yl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 64556977
N-(3-hydroxy-4-methoxybutyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 106242685
5-methyl-N-[[4-(4-methylphenoxy)phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 46978339
butyl 5-methyl-1H-imidazole-4-carboxylate
CID 21401480
2-phenoxyethyl 3-(2-butoxy-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23410837

Frequently Asked Questions

What is the IUPAC name of butyl 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of butyl 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 112724737) is butyl 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for butyl 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for butyl 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCCCOC(=O)c1sc2nc[nH]c(=O)c2c1C.
What is the InChIKey of butyl 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is YXIVBXOUMHKBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-3-4-5-17-12(16)9-7(2)8-10(15)13-6-14-11(8)18-9/h6H,3-5H2,1-2H3,(H,13,14,15).
What are the key properties of butyl 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
butyl 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 266.32 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 112724737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).