3-(3,3-dimethyl-2-methylidenebutyl)-6-ethyl-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione

C30H30N4O4S — CID 136631584

About 3-(3,3-dimethyl-2-methylidenebutyl)-6-ethyl-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione

3-(3,3-dimethyl-2-methylidenebutyl)-6-ethyl-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 136631584) has the molecular formula C30H30N4O4S and a molecular weight of 542.66 g/mol. Its IUPAC name is 3-(3,3-dimethyl-2-methylidenebutyl)-6-ethyl-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-(3,3-dimethyl-2-methylidenebutyl)-6-ethyl-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 136631584
• Molecular Formula: C30H30N4O4S
• Molecular Weight: 542.66 g/mol
• Exact Mass: 542.20
• IUPAC Name: 3-(3,3-dimethyl-2-methylidenebutyl)-6-ethyl-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: C=C(Cn1c(=O)c2cc(CC)sc2n(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c1=O)C(C)(C)C
• InChI: InChI=1S/C30H30N4O4S/c1-6-21-15-24-26(35)33(16-18(2)30(3,4)5)29(37)34(27(24)39-21)17-19-11-13-20(14-12-19)22-9-7-8-10-23(22)25-31-28(36)38-32-25/h7-15H,2,6,16-17H2,1,3-5H3,(H,31,32,36)
• InChIKey: UFNVEQCVDKEKMX-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 102.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.66
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethyl-2-methylidenebutyl)-6-ethyl-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 3-(3,3-dimethyl-2-methylidenebutyl)-6-ethyl-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione (CID 136631584) is 3-(3,3-dimethyl-2-methylidenebutyl)-6-ethyl-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 3-(3,3-dimethyl-2-methylidenebutyl)-6-ethyl-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 3-(3,3-dimethyl-2-methylidenebutyl)-6-ethyl-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione is C=C(Cn1c(=O)c2cc(CC)sc2n(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c1=O)C(C)(C)C.

What is the InChIKey of 3-(3,3-dimethyl-2-methylidenebutyl)-6-ethyl-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is UFNVEQCVDKEKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O4S/c1-6-21-15-24-26(35)33(16-18(2)30(3,4)5)29(37)34(27(24)39-21)17-19-11-13-20(14-12-19)22-9-7-8-10-23(22)25-31-28(36)38-32-25/h7-15H,2,6,16-17H2,1,3-5H3,(H,31,32,36).

What are the key properties of 3-(3,3-dimethyl-2-methylidenebutyl)-6-ethyl-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione?

3-(3,3-dimethyl-2-methylidenebutyl)-6-ethyl-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 542.66 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,3-dimethyl-2-methylidenebutyl)-6-ethyl-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 136631584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).