ethyl 2-[(1-benzyl-2-methylindol-3-yl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H27N3O3S2 — CID 4016884

About ethyl 2-[(1-benzyl-2-methylindol-3-yl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 2-[(1-benzyl-2-methylindol-3-yl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4016884) has the molecular formula C31H27N3O3S2 and a molecular weight of 553.71 g/mol. Its IUPAC name is ethyl 2-[(1-benzyl-2-methylindol-3-yl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(1-benzyl-2-methylindol-3-yl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4016884
• Molecular Formula: C31H27N3O3S2
• Molecular Weight: 553.71 g/mol
• Exact Mass: 553.15
• IUPAC Name: ethyl 2-[(1-benzyl-2-methylindol-3-yl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3c(C)n(Cc4ccccc4)c4ccccc34)c(=O)n2C1c1cccs1
• InChI: InChI=1S/C31H27N3O3S2/c1-4-37-30(36)27-19(2)32-31-34(28(27)25-15-10-16-38-25)29(35)26(39-31)17-23-20(3)33(18-21-11-6-5-7-12-21)24-14-9-8-13-22(23)24/h5-17,28H,4,18H2,1-3H3
• InChIKey: UJAXUIKBYHGAGH-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 65.59 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.71
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[(1-benzyl-2-methylindol-3-yl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4016884) is ethyl 2-[(1-benzyl-2-methylindol-3-yl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 2-[(1-benzyl-2-methylindol-3-yl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3c(C)n(Cc4ccccc4)c4ccccc34)c(=O)n2C1c1cccs1.

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

The InChIKey is UJAXUIKBYHGAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O3S2/c1-4-37-30(36)27-19(2)32-31-34(28(27)25-15-10-16-38-25)29(35)26(39-31)17-23-20(3)33(18-21-11-6-5-7-12-21)24-14-9-8-13-22(23)24/h5-17,28H,4,18H2,1-3H3.

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

ethyl 2-[(1-benzyl-2-methylindol-3-yl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 553.71 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(1-benzyl-2-methylindol-3-yl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4016884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).