2-methylpropyl 7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H28N2O4S2 — CID 5096909

About 2-methylpropyl 7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methylpropyl 7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5096909) has the molecular formula C30H28N2O4S2 and a molecular weight of 544.70 g/mol. Its IUPAC name is 2-methylpropyl 7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5096909
• Molecular Formula: C30H28N2O4S2
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.15
• IUPAC Name: 2-methylpropyl 7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OCC(C)C)C(c2cccs2)n2c(sc(=Cc3ccc(OCc4ccccc4)cc3)c2=O)=N1
• InChI: InChI=1S/C30H28N2O4S2/c1-19(2)17-36-29(34)26-20(3)31-30-32(27(26)24-10-7-15-37-24)28(33)25(38-30)16-21-11-13-23(14-12-21)35-18-22-8-5-4-6-9-22/h4-16,19,27H,17-18H2,1-3H3
• InChIKey: RAIYTENRUBTYSY-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 69.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.70
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methylpropyl 7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5096909) is 2-methylpropyl 7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for 2-methylpropyl 7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for 2-methylpropyl 7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OCC(C)C)C(c2cccs2)n2c(sc(=Cc3ccc(OCc4ccccc4)cc3)c2=O)=N1.

What is the InChIKey of 2-methylpropyl 7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is RAIYTENRUBTYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O4S2/c1-19(2)17-36-29(34)26-20(3)31-30-32(27(26)24-10-7-15-37-24)28(33)25(38-30)16-21-11-13-23(14-12-21)35-18-22-8-5-4-6-9-22/h4-16,19,27H,17-18H2,1-3H3.

What are the key properties of 2-methylpropyl 7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

2-methylpropyl 7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 544.70 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 7-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5096909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).