4-tert-butyl-N-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]benzamide

C21H19N3O3S — CID 17477269

IUPAC4-tert-butyl-N-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nn2cnc3scc(-c4ccco4)c3c2=O)cc1
InChIInChI=1S/C21H19N3O3S/c1-21(2,3)14-8-6-13(7-9-14)18(25)23-24-12-22-19-17(20(24)26)15(11-28-19)16-5-4-10-27-16/h4-12H,1-3H3,(H,23,25)
InChIKeyDAYICXJAKLPDRI-UHFFFAOYSA-N
MW393.47 g/mol
LogP4.40
Rot. Bonds3

About 4-tert-butyl-N-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]benzamide

4-tert-butyl-N-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]benzamide (PubChem CID 17477269) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 4-tert-butyl-N-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]benzamide
PubChem CID17477269
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name4-tert-butyl-N-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nn2cnc3scc(-c4ccco4)c3c2=O)cc1
InChIInChI=1S/C21H19N3O3S/c1-21(2,3)14-8-6-13(7-9-14)18(25)23-24-12-22-19-17(20(24)26)15(11-28-19)16-5-4-10-27-16/h4-12H,1-3H3,(H,23,25)
InChIKeyDAYICXJAKLPDRI-UHFFFAOYSA-N
XLogP4.40
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]benzamide (CID 17477269) is 4-tert-butyl-N-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]benzamide is CC(C)(C)c1ccc(C(=O)Nn2cnc3scc(-c4ccco4)c3c2=O)cc1.
What is the InChIKey of 4-tert-butyl-N-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]benzamide?
The InChIKey is DAYICXJAKLPDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-21(2,3)14-8-6-13(7-9-14)18(25)23-24-12-22-19-17(20(24)26)15(11-28-19)16-5-4-10-27-16/h4-12H,1-3H3,(H,23,25).
What are the key properties of 4-tert-butyl-N-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]benzamide?
4-tert-butyl-N-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]benzamide has a molecular weight of 393.47 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]benzamide is sourced from PubChem (CID 17477269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).