ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C35H35BrN4O4S2 — CID 126044394

About ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126044394) has the molecular formula C35H35BrN4O4S2 and a molecular weight of 719.73 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126044394
• Molecular Formula: C35H35BrN4O4S2
• Molecular Weight: 719.73 g/mol
• Exact Mass: 718.13
• IUPAC Name: ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)ccc2OC)n2c(s/c(=C/c3cc(C)n(-c4sc5c(c4C#N)CCCC5)c3C)c2=O)=N1
• InChI: InChI=1S/C35H35BrN4O4S2/c1-6-10-26-30(34(42)44-7-2)31(24-17-22(36)13-14-27(24)43-5)40-32(41)29(46-35(40)38-26)16-21-15-19(3)39(20(21)4)33-25(18-37)23-11-8-9-12-28(23)45-33/h13-17,31H,6-12H2,1-5H3/b29-16+/t31-/m0/s1
• InChIKey: OACZYZCOBWLACV-ZMTYCLHQSA-N
• XLogP: 6.57
• TPSA: 98.61 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.73
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126044394) is ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)ccc2OC)n2c(s/c(=C/c3cc(C)n(-c4sc5c(c4C#N)CCCC5)c3C)c2=O)=N1.

What is the InChIKey of ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is OACZYZCOBWLACV-ZMTYCLHQSA-N. The full InChI is InChI=1S/C35H35BrN4O4S2/c1-6-10-26-30(34(42)44-7-2)31(24-17-22(36)13-14-27(24)43-5)40-32(41)29(46-35(40)38-26)16-21-15-19(3)39(20(21)4)33-25(18-37)23-11-8-9-12-28(23)45-33/h13-17,31H,6-12H2,1-5H3/b29-16+/t31-/m0/s1.

What are the key properties of ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 719.73 g/mol, XLogP of 6.57, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126044394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).