ethyl 4-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoate

C14H17N3O4S — CID 18195399

IUPACethyl 4-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)Cn1cnc2sccc2c1=O
InChIInChI=1S/C14H17N3O4S/c1-2-21-12(19)4-3-6-15-11(18)8-17-9-16-13-10(14(17)20)5-7-22-13/h5,7,9H,2-4,6,8H2,1H3,(H,15,18)
InChIKeyKKQFELZYNCEWRJ-UHFFFAOYSA-N
MW323.37 g/mol
LogP0.92
Rot. Bonds7

About ethyl 4-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoate

ethyl 4-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoate (PubChem CID 18195399) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is ethyl 4-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoate
PubChem CID18195399
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC Nameethyl 4-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)Cn1cnc2sccc2c1=O
InChIInChI=1S/C14H17N3O4S/c1-2-21-12(19)4-3-6-15-11(18)8-17-9-16-13-10(14(17)20)5-7-22-13/h5,7,9H,2-4,6,8H2,1H3,(H,15,18)
InChIKeyKKQFELZYNCEWRJ-UHFFFAOYSA-N
XLogP0.92
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 50.92
H-Bond Donors ≤ 51
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 4-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoate (CID 18195399) is ethyl 4-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoate is CCOC(=O)CCCNC(=O)Cn1cnc2sccc2c1=O.
What is the InChIKey of ethyl 4-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoate?
The InChIKey is KKQFELZYNCEWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4S/c1-2-21-12(19)4-3-6-15-11(18)8-17-9-16-13-10(14(17)20)5-7-22-13/h5,7,9H,2-4,6,8H2,1H3,(H,15,18).
What are the key properties of ethyl 4-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoate?
ethyl 4-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoate has a molecular weight of 323.37 g/mol, XLogP of 0.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoate is sourced from PubChem (CID 18195399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).