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

C15H21N3O4S — CID 24714962

IUPACethyl 2-[(3-methoxypropylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CNCCCOC)[nH]c(=O)c2c1C
InChIInChI=1S/C15H21N3O4S/c1-4-22-15(20)12-9(2)11-13(19)17-10(18-14(11)23-12)8-16-6-5-7-21-3/h16H,4-8H2,1-3H3,(H,17,18,19)
InChIKeyBJAHGRBTLDLLEJ-UHFFFAOYSA-N
MW339.42 g/mol
LogP1.60
Rot. Bonds8

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

ethyl 2-[(3-methoxypropylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 24714962) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is ethyl 2-[(3-methoxypropylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-methoxypropylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID24714962
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Nameethyl 2-[(3-methoxypropylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CNCCCOC)[nH]c(=O)c2c1C
InChIInChI=1S/C15H21N3O4S/c1-4-22-15(20)12-9(2)11-13(19)17-10(18-14(11)23-12)8-16-6-5-7-21-3/h16H,4-8H2,1-3H3,(H,17,18,19)
InChIKeyBJAHGRBTLDLLEJ-UHFFFAOYSA-N
XLogP1.60
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-[(3-methoxypropylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-[(3-methoxypropylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 24714962) is ethyl 2-[(3-methoxypropylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-[(3-methoxypropylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-[(3-methoxypropylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(CNCCCOC)[nH]c(=O)c2c1C.
What is the InChIKey of ethyl 2-[(3-methoxypropylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is BJAHGRBTLDLLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-4-22-15(20)12-9(2)11-13(19)17-10(18-14(11)23-12)8-16-6-5-7-21-3/h16H,4-8H2,1-3H3,(H,17,18,19).
What are the key properties of ethyl 2-[(3-methoxypropylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-[(3-methoxypropylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 339.42 g/mol, XLogP of 1.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-methoxypropylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 24714962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).