ethyl (5S)-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C39H29N3O3S2 — CID 129444131

About ethyl (5S)-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5S)-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129444131) has the molecular formula C39H29N3O3S2 and a molecular weight of 651.81 g/mol. Its IUPAC name is ethyl (5S)-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129444131
• Molecular Formula: C39H29N3O3S2
• Molecular Weight: 651.81 g/mol
• Exact Mass: 651.17
• IUPAC Name: ethyl (5S)-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cn(Cc4cccc5ccccc45)c4ccccc34)c(=O)n2[C@@H]1c1cccs1
• InChI: InChI=1S/C39H29N3O3S2/c1-2-45-38(44)34-35(26-13-4-3-5-14-26)40-39-42(36(34)32-20-11-21-46-32)37(43)33(47-39)22-28-24-41(31-19-9-8-18-30(28)31)23-27-16-10-15-25-12-6-7-17-29(25)27/h3-22,24,36H,2,23H2,1H3/t36-/m1/s1
• InChIKey: RLQYYXHRPLFFJA-PSXMRANNSA-N
• XLogP: 7.15
• TPSA: 65.59 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.81
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5S)-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129444131) is ethyl (5S)-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (5S)-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (5S)-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cn(Cc4cccc5ccccc45)c4ccccc34)c(=O)n2[C@@H]1c1cccs1.

What is the InChIKey of ethyl (5S)-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is RLQYYXHRPLFFJA-PSXMRANNSA-N. The full InChI is InChI=1S/C39H29N3O3S2/c1-2-45-38(44)34-35(26-13-4-3-5-14-26)40-39-42(36(34)32-20-11-21-46-32)37(43)33(47-39)22-28-24-41(31-19-9-8-18-30(28)31)23-27-16-10-15-25-12-6-7-17-29(25)27/h3-22,24,36H,2,23H2,1H3/t36-/m1/s1.

What are the key properties of ethyl (5S)-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (5S)-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 651.81 g/mol, XLogP of 7.15, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129444131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).