3-butan-2-yl-2-[(4-tert-butylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one

C21H26N2OS2 — CID 4997266

IUPAC3-butan-2-yl-2-[(4-tert-butylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESCCC(C)n1c(SCc2ccc(C(C)(C)C)cc2)nc2ccsc2c1=O
InChIInChI=1S/C21H26N2OS2/c1-6-14(2)23-19(24)18-17(11-12-25-18)22-20(23)26-13-15-7-9-16(10-8-15)21(3,4)5/h7-12,14H,6,13H2,1-5H3
InChIKeyVBXXHKCFISRZHI-UHFFFAOYSA-N
MW386.59 g/mol
LogP6.02
Rot. Bonds5

About 3-butan-2-yl-2-[(4-tert-butylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one

3-butan-2-yl-2-[(4-tert-butylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 4997266) has the molecular formula C21H26N2OS2 and a molecular weight of 386.59 g/mol. Its IUPAC name is 3-butan-2-yl-2-[(4-tert-butylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-butan-2-yl-2-[(4-tert-butylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID4997266
Molecular FormulaC21H26N2OS2
Molecular Weight386.59 g/mol
Exact Mass386.15
IUPAC Name3-butan-2-yl-2-[(4-tert-butylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESCCC(C)n1c(SCc2ccc(C(C)(C)C)cc2)nc2ccsc2c1=O
InChIInChI=1S/C21H26N2OS2/c1-6-14(2)23-19(24)18-17(11-12-25-18)22-20(23)26-13-15-7-9-16(10-8-15)21(3,4)5/h7-12,14H,6,13H2,1-5H3
InChIKeyVBXXHKCFISRZHI-UHFFFAOYSA-N
XLogP6.02
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.59
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-2-[(4-tert-butylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-butan-2-yl-2-[(4-tert-butylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (CID 4997266) is 3-butan-2-yl-2-[(4-tert-butylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-butan-2-yl-2-[(4-tert-butylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-butan-2-yl-2-[(4-tert-butylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is CCC(C)n1c(SCc2ccc(C(C)(C)C)cc2)nc2ccsc2c1=O.
What is the InChIKey of 3-butan-2-yl-2-[(4-tert-butylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is VBXXHKCFISRZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2OS2/c1-6-14(2)23-19(24)18-17(11-12-25-18)22-20(23)26-13-15-7-9-16(10-8-15)21(3,4)5/h7-12,14H,6,13H2,1-5H3.
What are the key properties of 3-butan-2-yl-2-[(4-tert-butylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
3-butan-2-yl-2-[(4-tert-butylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 386.59 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-2-[(4-tert-butylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 4997266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).