ethyl 3-methyl-4-oxo-2-pentylthieno[2,3-d]pyrimidine-6-carboxylate

C15H20N2O3S — CID 76852650

IUPACethyl 3-methyl-4-oxo-2-pentylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCCCCc1nc2sc(C(=O)OCC)cc2c(=O)n1C
InChIInChI=1S/C15H20N2O3S/c1-4-6-7-8-12-16-13-10(14(18)17(12)3)9-11(21-13)15(19)20-5-2/h9H,4-8H2,1-3H3
InChIKeyBDUCFJQQLZUTSM-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.90
Rot. Bonds6

About ethyl 3-methyl-4-oxo-2-pentylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 3-methyl-4-oxo-2-pentylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 76852650) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is ethyl 3-methyl-4-oxo-2-pentylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-4-oxo-2-pentylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID76852650
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Nameethyl 3-methyl-4-oxo-2-pentylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCCCCc1nc2sc(C(=O)OCC)cc2c(=O)n1C
InChIInChI=1S/C15H20N2O3S/c1-4-6-7-8-12-16-13-10(14(18)17(12)3)9-11(21-13)15(19)20-5-2/h9H,4-8H2,1-3H3
InChIKeyBDUCFJQQLZUTSM-UHFFFAOYSA-N
XLogP2.90
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4-oxo-2-pentylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 3-methyl-4-oxo-2-pentylthieno[2,3-d]pyrimidine-6-carboxylate (CID 76852650) is ethyl 3-methyl-4-oxo-2-pentylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 3-methyl-4-oxo-2-pentylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 3-methyl-4-oxo-2-pentylthieno[2,3-d]pyrimidine-6-carboxylate is CCCCCc1nc2sc(C(=O)OCC)cc2c(=O)n1C.
What is the InChIKey of ethyl 3-methyl-4-oxo-2-pentylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is BDUCFJQQLZUTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-4-6-7-8-12-16-13-10(14(18)17(12)3)9-11(21-13)15(19)20-5-2/h9H,4-8H2,1-3H3.
What are the key properties of ethyl 3-methyl-4-oxo-2-pentylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 3-methyl-4-oxo-2-pentylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 308.40 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-4-oxo-2-pentylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 76852650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).