(2E,5S)-7-methyl-3-oxo-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C33H29N5O3S2 — CID 126177739

About (2E,5S)-7-methyl-3-oxo-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5S)-7-methyl-3-oxo-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126177739) has the molecular formula C33H29N5O3S2 and a molecular weight of 607.76 g/mol. Its IUPAC name is (2E,5S)-7-methyl-3-oxo-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5S)-7-methyl-3-oxo-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126177739
• Molecular Formula: C33H29N5O3S2
• Molecular Weight: 607.76 g/mol
• Exact Mass: 607.17
• IUPAC Name: (2E,5S)-7-methyl-3-oxo-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccs2)n2c(s/c(=C/c3cn(CC(=O)N4CCCC4)c4ccccc34)c2=O)=N1
• InChI: InChI=1S/C33H29N5O3S2/c1-21-29(31(40)35-23-10-3-2-4-11-23)30(26-14-9-17-42-26)38-32(41)27(43-33(38)34-21)18-22-19-37(25-13-6-5-12-24(22)25)20-28(39)36-15-7-8-16-36/h2-6,9-14,17-19,30H,7-8,15-16,20H2,1H3,(H,35,40)/b27-18+/t30-/m1/s1
• InChIKey: BRYKPBJJKVTXSD-AHNSQEAUSA-N
• XLogP: 4.51
• TPSA: 88.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.76
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2E,5S)-7-methyl-3-oxo-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2E,5S)-7-methyl-3-oxo-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126177739) is (2E,5S)-7-methyl-3-oxo-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2E,5S)-7-methyl-3-oxo-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2E,5S)-7-methyl-3-oxo-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccs2)n2c(s/c(=C/c3cn(CC(=O)N4CCCC4)c4ccccc34)c2=O)=N1.

What is the InChIKey of (2E,5S)-7-methyl-3-oxo-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is BRYKPBJJKVTXSD-AHNSQEAUSA-N. The full InChI is InChI=1S/C33H29N5O3S2/c1-21-29(31(40)35-23-10-3-2-4-11-23)30(26-14-9-17-42-26)38-32(41)27(43-33(38)34-21)18-22-19-37(25-13-6-5-12-24(22)25)20-28(39)36-15-7-8-16-36/h2-6,9-14,17-19,30H,7-8,15-16,20H2,1H3,(H,35,40)/b27-18+/t30-/m1/s1.

What are the key properties of (2E,5S)-7-methyl-3-oxo-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2E,5S)-7-methyl-3-oxo-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 607.76 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5S)-7-methyl-3-oxo-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126177739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).