ethyl 4-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]benzoate

C19H21N3O3S — CID 42637306

IUPACethyl 4-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]benzoate
SMILESCCOC(=O)c1ccc(CCCCc2cc3c(=O)[nH]c(N)nc3s2)cc1
InChIInChI=1S/C19H21N3O3S/c1-2-25-18(24)13-9-7-12(8-10-13)5-3-4-6-14-11-15-16(23)21-19(20)22-17(15)26-14/h7-11H,2-6H2,1H3,(H3,20,21,22,23)
InChIKeyVGFNHEWHERTHBD-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.31
Rot. Bonds7

About ethyl 4-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]benzoate

ethyl 4-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]benzoate (PubChem CID 42637306) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is ethyl 4-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]benzoate
PubChem CID42637306
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Nameethyl 4-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]benzoate
SMILESCCOC(=O)c1ccc(CCCCc2cc3c(=O)[nH]c(N)nc3s2)cc1
InChIInChI=1S/C19H21N3O3S/c1-2-25-18(24)13-9-7-12(8-10-13)5-3-4-6-14-11-15-16(23)21-19(20)22-17(15)26-14/h7-11H,2-6H2,1H3,(H3,20,21,22,23)
InChIKeyVGFNHEWHERTHBD-UHFFFAOYSA-N
XLogP3.31
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.31
H-Bond Donors ≤ 52
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 4-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]benzoate?
The IUPAC name of ethyl 4-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]benzoate (CID 42637306) is ethyl 4-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]benzoate.
What is the SMILES notation for ethyl 4-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]benzoate?
The canonical SMILES for ethyl 4-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]benzoate is CCOC(=O)c1ccc(CCCCc2cc3c(=O)[nH]c(N)nc3s2)cc1.
What is the InChIKey of ethyl 4-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]benzoate?
The InChIKey is VGFNHEWHERTHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-2-25-18(24)13-9-7-12(8-10-13)5-3-4-6-14-11-15-16(23)21-19(20)22-17(15)26-14/h7-11H,2-6H2,1H3,(H3,20,21,22,23).
What are the key properties of ethyl 4-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]benzoate?
ethyl 4-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]benzoate has a molecular weight of 371.46 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]benzoate is sourced from PubChem (CID 42637306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).