methyl (2Z,5S)-7-methyl-2-[[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H30N4O4S2 — CID 40736961

About methyl (2Z,5S)-7-methyl-2-[[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2Z,5S)-7-methyl-2-[[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 40736961) has the molecular formula C30H30N4O4S2 and a molecular weight of 574.73 g/mol. Its IUPAC name is methyl (2Z,5S)-7-methyl-2-[[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2Z,5S)-7-methyl-2-[[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 40736961
• Molecular Formula: C30H30N4O4S2
• Molecular Weight: 574.73 g/mol
• Exact Mass: 574.17
• IUPAC Name: methyl (2Z,5S)-7-methyl-2-[[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=c2s/c(=C\c3cn(CC(=O)N4CCCC[C@H]4C)c4ccccc34)c(=O)n2[C@@H]1c1cccs1
• InChI: InChI=1S/C30H30N4O4S2/c1-18-9-6-7-13-33(18)25(35)17-32-16-20(21-10-4-5-11-22(21)32)15-24-28(36)34-27(23-12-8-14-39-23)26(29(37)38-3)19(2)31-30(34)40-24/h4-5,8,10-12,14-16,18,27H,6-7,9,13,17H2,1-3H3/b24-15-/t18-,27-/m1/s1
• InChIKey: VFVLHWZIYKWRLS-XPKLGVGYSA-N
• XLogP: 3.83
• TPSA: 85.90 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.73
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,5S)-7-methyl-2-[[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (2Z,5S)-7-methyl-2-[[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 40736961) is methyl (2Z,5S)-7-methyl-2-[[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (2Z,5S)-7-methyl-2-[[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (2Z,5S)-7-methyl-2-[[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2s/c(=C\c3cn(CC(=O)N4CCCC[C@H]4C)c4ccccc34)c(=O)n2[C@@H]1c1cccs1.

What is the InChIKey of methyl (2Z,5S)-7-methyl-2-[[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is VFVLHWZIYKWRLS-XPKLGVGYSA-N. The full InChI is InChI=1S/C30H30N4O4S2/c1-18-9-6-7-13-33(18)25(35)17-32-16-20(21-10-4-5-11-22(21)32)15-24-28(36)34-27(23-12-8-14-39-23)26(29(37)38-3)19(2)31-30(34)40-24/h4-5,8,10-12,14-16,18,27H,6-7,9,13,17H2,1-3H3/b24-15-/t18-,27-/m1/s1.

What are the key properties of methyl (2Z,5S)-7-methyl-2-[[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl (2Z,5S)-7-methyl-2-[[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 574.73 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z,5S)-7-methyl-2-[[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 40736961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).