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

C18H26N2O3S — CID 13121508

IUPACethyl 5-methyl-6-octyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
SMILESCCCCCCCCc1sc2nc(C(=O)OCC)[nH]c(=O)c2c1C
InChIInChI=1S/C18H26N2O3S/c1-4-6-7-8-9-10-11-13-12(3)14-16(21)19-15(18(22)23-5-2)20-17(14)24-13/h4-11H2,1-3H3,(H,19,20,21)
InChIKeyGXBZAFTWKIGADP-UHFFFAOYSA-N
MW350.48 g/mol
LogP4.37
Rot. Bonds9

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

ethyl 5-methyl-6-octyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate (PubChem CID 13121508) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is ethyl 5-methyl-6-octyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-6-octyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
PubChem CID13121508
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Nameethyl 5-methyl-6-octyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
SMILESCCCCCCCCc1sc2nc(C(=O)OCC)[nH]c(=O)c2c1C
InChIInChI=1S/C18H26N2O3S/c1-4-6-7-8-9-10-11-13-12(3)14-16(21)19-15(18(22)23-5-2)20-17(14)24-13/h4-11H2,1-3H3,(H,19,20,21)
InChIKeyGXBZAFTWKIGADP-UHFFFAOYSA-N
XLogP4.37
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 54.37
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-6-pentyl-3H-thieno[2,3-d]pyrimidine-2-carboxylate
CID 13194302
6-hexyl-2-(hydroxymethyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 13121562
ethyl 2-(1-hydroxyethenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 143679539
ethyl 2-methyl-7-oxo-6H-[1,3]thiazolo[5,4-d]pyrimidine-5-carboxylate
CID 59298245
ethyl 7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate
CID 3150775
ethyl 2-amino-5-hexyl-4-methylthiophene-3-carboxylate
CID 29006756
ethyl 5-(hydroxymethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
CID 58103676
2-ethoxycarbonyl-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylic acid
CID 59652388
ethyl 5-benzyl-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
CID 59298640
ethyl 5-methyl-4-oxo-2-(sulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2160992
5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 142673136
ethyl 5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
CID 59298610

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-6-octyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 5-methyl-6-octyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate (CID 13121508) is ethyl 5-methyl-6-octyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 5-methyl-6-octyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 5-methyl-6-octyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate is CCCCCCCCc1sc2nc(C(=O)OCC)[nH]c(=O)c2c1C.
What is the InChIKey of ethyl 5-methyl-6-octyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate?
The InChIKey is GXBZAFTWKIGADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-4-6-7-8-9-10-11-13-12(3)14-16(21)19-15(18(22)23-5-2)20-17(14)24-13/h4-11H2,1-3H3,(H,19,20,21).
What are the key properties of ethyl 5-methyl-6-octyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate?
ethyl 5-methyl-6-octyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate has a molecular weight of 350.48 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-6-octyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate is sourced from PubChem (CID 13121508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).