(2E,5S)-2-[[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C35H37N5O3S2 — CID 126114197

About (2E,5S)-2-[[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5S)-2-[[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126114197) has the molecular formula C35H37N5O3S2 and a molecular weight of 639.85 g/mol. Its IUPAC name is (2E,5S)-2-[[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5S)-2-[[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126114197
• Molecular Formula: C35H37N5O3S2
• Molecular Weight: 639.85 g/mol
• Exact Mass: 639.23
• IUPAC Name: (2E,5S)-2-[[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4sc5c(c4C#N)CCCC5)c3C)c(=O)n2[C@H]1c1ccccc1OC
• InChI: InChI=1S/C35H37N5O3S2/c1-7-38(8-2)33(42)30-21(4)37-35-40(31(30)25-14-9-11-15-27(25)43-6)32(41)29(45-35)18-23-17-20(3)39(22(23)5)34-26(19-36)24-13-10-12-16-28(24)44-34/h9,11,14-15,17-18,31H,7-8,10,12-13,16H2,1-6H3/b29-18+/t31-/m0/s1
• InChIKey: XINNYSDTOAYZTJ-NBQDTTAVSA-N
• XLogP: 5.33
• TPSA: 92.62 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.85
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2E,5S)-2-[[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126114197) is (2E,5S)-2-[[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (2E,5S)-2-[[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4sc5c(c4C#N)CCCC5)c3C)c(=O)n2[C@H]1c1ccccc1OC.

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

The InChIKey is XINNYSDTOAYZTJ-NBQDTTAVSA-N. The full InChI is InChI=1S/C35H37N5O3S2/c1-7-38(8-2)33(42)30-21(4)37-35-40(31(30)25-14-9-11-15-27(25)43-6)32(41)29(45-35)18-23-17-20(3)39(22(23)5)34-26(19-36)24-13-10-12-16-28(24)44-34/h9,11,14-15,17-18,31H,7-8,10,12-13,16H2,1-6H3/b29-18+/t31-/m0/s1.

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

(2E,5S)-2-[[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 639.85 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5S)-2-[[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126114197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).