benzyl 3-[(4-tert-butylphenyl)methyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate;benzyl 1-methyl-2,4-dioxo-3-[[4-(trifluoromethoxy)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxylate;benzyl 1-methyl-3-(naphthalen-2-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate

C75H63F3N6O13S3 — CID 87964883

About benzyl 3-[(4-tert-butylphenyl)methyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate;benzyl 1-methyl-2,4-dioxo-3-[[4-(trifluoromethoxy)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxylate;benzyl 1-methyl-3-(naphthalen-2-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate

benzyl 3-[(4-tert-butylphenyl)methyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate;benzyl 1-methyl-2,4-dioxo-3-[[4-(trifluoromethoxy)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxylate;benzyl 1-methyl-3-(naphthalen-2-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 87964883) has the molecular formula C75H63F3N6O13S3 and a molecular weight of 1409.55 g/mol. Its IUPAC name is benzyl 3-[(4-tert-butylphenyl)methyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate;benzyl 1-methyl-2,4-dioxo-3-[[4-(trifluoromethoxy)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxylate;benzyl 1-methyl-3-(naphthalen-2-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl 3-[(4-tert-butylphenyl)methyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate;benzyl 1-methyl-2,4-dioxo-3-[[4-(trifluoromethoxy)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxylate;benzyl 1-methyl-3-(naphthalen-2-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 87964883
• Molecular Formula: C75H63F3N6O13S3
• Molecular Weight: 1409.55 g/mol
• Exact Mass: 1408.36
• IUPAC Name: benzyl 3-[(4-tert-butylphenyl)methyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate;benzyl 1-methyl-2,4-dioxo-3-[[4-(trifluoromethoxy)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxylate;benzyl 1-methyl-3-(naphthalen-2-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: Cn1c(=O)n(Cc2ccc(C(C)(C)C)cc2)c(=O)c2cc(C(=O)OCc3ccccc3)sc21.Cn1c(=O)n(Cc2ccc(OC(F)(F)F)cc2)c(=O)c2cc(C(=O)OCc3ccccc3)sc21.Cn1c(=O)n(Cc2ccc3ccccc3c2)c(=O)c2cc(C(=O)OCc3ccccc3)sc21
• InChI: InChI=1S/C26H20N2O4S.C26H26N2O4S.C23H17F3N2O5S/c1-27-24-21(14-22(33-24)25(30)32-16-17-7-3-2-4-8-17)23(29)28(26(27)31)15-18-11-12-19-9-5-6-10-20(19)13-18;1-26(2,3)19-12-10-17(11-13-19)15-28-22(29)20-14-21(33-23(20)27(4)25(28)31)24(30)32-16-18-8-6-5-7-9-18;1-27-20-17(11-18(34-20)21(30)32-13-15-5-3-2-4-6-15)19(29)28(22(27)31)12-14-7-9-16(10-8-14)33-23(24,25)26/h2-14H,15-16H2,1H3;5-14H,15-16H2,1-4H3;2-11H,12-13H2,1H3
• InChIKey: MFGMVNCCRVPYNU-UHFFFAOYSA-N
• XLogP: 12.85
• TPSA: 220.13 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1409.55
LogP ≤ 5	12.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(4-tert-butylphenyl)methyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate;benzyl 1-methyl-2,4-dioxo-3-[[4-(trifluoromethoxy)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxylate;benzyl 1-methyl-3-(naphthalen-2-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of benzyl 3-[(4-tert-butylphenyl)methyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate;benzyl 1-methyl-2,4-dioxo-3-[[4-(trifluoromethoxy)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxylate;benzyl 1-methyl-3-(naphthalen-2-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate (CID 87964883) is benzyl 3-[(4-tert-butylphenyl)methyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate;benzyl 1-methyl-2,4-dioxo-3-[[4-(trifluoromethoxy)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxylate;benzyl 1-methyl-3-(naphthalen-2-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for benzyl 3-[(4-tert-butylphenyl)methyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate;benzyl 1-methyl-2,4-dioxo-3-[[4-(trifluoromethoxy)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxylate;benzyl 1-methyl-3-(naphthalen-2-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for benzyl 3-[(4-tert-butylphenyl)methyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate;benzyl 1-methyl-2,4-dioxo-3-[[4-(trifluoromethoxy)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxylate;benzyl 1-methyl-3-(naphthalen-2-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate is Cn1c(=O)n(Cc2ccc(C(C)(C)C)cc2)c(=O)c2cc(C(=O)OCc3ccccc3)sc21.Cn1c(=O)n(Cc2ccc(OC(F)(F)F)cc2)c(=O)c2cc(C(=O)OCc3ccccc3)sc21.Cn1c(=O)n(Cc2ccc3ccccc3c2)c(=O)c2cc(C(=O)OCc3ccccc3)sc21.

What is the InChIKey of benzyl 3-[(4-tert-butylphenyl)methyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate;benzyl 1-methyl-2,4-dioxo-3-[[4-(trifluoromethoxy)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxylate;benzyl 1-methyl-3-(naphthalen-2-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is MFGMVNCCRVPYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O4S.C26H26N2O4S.C23H17F3N2O5S/c1-27-24-21(14-22(33-24)25(30)32-16-17-7-3-2-4-8-17)23(29)28(26(27)31)15-18-11-12-19-9-5-6-10-20(19)13-18;1-26(2,3)19-12-10-17(11-13-19)15-28-22(29)20-14-21(33-23(20)27(4)25(28)31)24(30)32-16-18-8-6-5-7-9-18;1-27-20-17(11-18(34-20)21(30)32-13-15-5-3-2-4-6-15)19(29)28(22(27)31)12-14-7-9-16(10-8-14)33-23(24,25)26/h2-14H,15-16H2,1H3;5-14H,15-16H2,1-4H3;2-11H,12-13H2,1H3.

What are the key properties of benzyl 3-[(4-tert-butylphenyl)methyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate;benzyl 1-methyl-2,4-dioxo-3-[[4-(trifluoromethoxy)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxylate;benzyl 1-methyl-3-(naphthalen-2-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate?

benzyl 3-[(4-tert-butylphenyl)methyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate;benzyl 1-methyl-2,4-dioxo-3-[[4-(trifluoromethoxy)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxylate;benzyl 1-methyl-3-(naphthalen-2-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 1409.55 g/mol, XLogP of 12.85, 16 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[(4-tert-butylphenyl)methyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate;benzyl 1-methyl-2,4-dioxo-3-[[4-(trifluoromethoxy)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxylate;benzyl 1-methyl-3-(naphthalen-2-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 87964883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).