N-(4-tert-butylphenyl)-2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide

C21H25N3O2S — CID 23410121

IUPACN-(4-tert-butylphenyl)-2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESCc1sc2nc(C)n(CC(=O)Nc3ccc(C(C)(C)C)cc3)c(=O)c2c1C
InChIInChI=1S/C21H25N3O2S/c1-12-13(2)27-19-18(12)20(26)24(14(3)22-19)11-17(25)23-16-9-7-15(8-10-16)21(4,5)6/h7-10H,11H2,1-6H3,(H,23,25)
InChIKeyXUJIJJIVBOLARB-UHFFFAOYSA-N
MW383.52 g/mol
LogP4.32
Rot. Bonds3

About N-(4-tert-butylphenyl)-2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide

N-(4-tert-butylphenyl)-2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 23410121) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
PubChem CID23410121
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC NameN-(4-tert-butylphenyl)-2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESCc1sc2nc(C)n(CC(=O)Nc3ccc(C(C)(C)C)cc3)c(=O)c2c1C
InChIInChI=1S/C21H25N3O2S/c1-12-13(2)27-19-18(12)20(26)24(14(3)22-19)11-17(25)23-16-9-7-15(8-10-16)21(4,5)6/h7-10H,11H2,1-6H3,(H,23,25)
InChIKeyXUJIJJIVBOLARB-UHFFFAOYSA-N
XLogP4.32
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-(4-tert-butylphenyl)-2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide (CID 23410121) is N-(4-tert-butylphenyl)-2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-(4-tert-butylphenyl)-2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide is Cc1sc2nc(C)n(CC(=O)Nc3ccc(C(C)(C)C)cc3)c(=O)c2c1C.
What is the InChIKey of N-(4-tert-butylphenyl)-2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide?
The InChIKey is XUJIJJIVBOLARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-12-13(2)27-19-18(12)20(26)24(14(3)22-19)11-17(25)23-16-9-7-15(8-10-16)21(4,5)6/h7-10H,11H2,1-6H3,(H,23,25).
What are the key properties of N-(4-tert-butylphenyl)-2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide?
N-(4-tert-butylphenyl)-2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 383.52 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 23410121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).