ethyl 2-[3-[(E)-[(5S)-6-(diethylcarbamoyl)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methylindol-1-yl]acetate

C34H38N4O6S — CID 126106207

About ethyl 2-[3-[(E)-[(5S)-6-(diethylcarbamoyl)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methylindol-1-yl]acetate

ethyl 2-[3-[(E)-[(5S)-6-(diethylcarbamoyl)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methylindol-1-yl]acetate (PubChem CID 126106207) has the molecular formula C34H38N4O6S and a molecular weight of 630.77 g/mol. Its IUPAC name is ethyl 2-[3-[(E)-[(5S)-6-(diethylcarbamoyl)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methylindol-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[3-[(E)-[(5S)-6-(diethylcarbamoyl)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methylindol-1-yl]acetate
• PubChem CID: 126106207
• Molecular Formula: C34H38N4O6S
• Molecular Weight: 630.77 g/mol
• Exact Mass: 630.25
• IUPAC Name: ethyl 2-[3-[(E)-[(5S)-6-(diethylcarbamoyl)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methylindol-1-yl]acetate
• SMILES: CCOC(=O)Cn1c(C)c(/C=c2/sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)c2ccccc21
• InChI: InChI=1S/C34H38N4O6S/c1-8-36(9-2)33(41)30-20(4)35-34-38(31(30)25-17-22(42-6)15-16-27(25)43-7)32(40)28(45-34)18-24-21(5)37(19-29(39)44-10-3)26-14-12-11-13-23(24)26/h11-18,31H,8-10,19H2,1-7H3/b28-18+/t31-/m0/s1
• InChIKey: MFBYODBVLOSQEC-PSAPEEBNSA-N
• XLogP: 3.95
• TPSA: 104.36 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.77
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(E)-[(5S)-6-(diethylcarbamoyl)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methylindol-1-yl]acetate?

The IUPAC name of ethyl 2-[3-[(E)-[(5S)-6-(diethylcarbamoyl)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methylindol-1-yl]acetate (CID 126106207) is ethyl 2-[3-[(E)-[(5S)-6-(diethylcarbamoyl)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methylindol-1-yl]acetate.

What is the SMILES notation for ethyl 2-[3-[(E)-[(5S)-6-(diethylcarbamoyl)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methylindol-1-yl]acetate?

The canonical SMILES for ethyl 2-[3-[(E)-[(5S)-6-(diethylcarbamoyl)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methylindol-1-yl]acetate is CCOC(=O)Cn1c(C)c(/C=c2/sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)c2ccccc21.

What is the InChIKey of ethyl 2-[3-[(E)-[(5S)-6-(diethylcarbamoyl)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methylindol-1-yl]acetate?

The InChIKey is MFBYODBVLOSQEC-PSAPEEBNSA-N. The full InChI is InChI=1S/C34H38N4O6S/c1-8-36(9-2)33(41)30-20(4)35-34-38(31(30)25-17-22(42-6)15-16-27(25)43-7)32(40)28(45-34)18-24-21(5)37(19-29(39)44-10-3)26-14-12-11-13-23(24)26/h11-18,31H,8-10,19H2,1-7H3/b28-18+/t31-/m0/s1.

What are the key properties of ethyl 2-[3-[(E)-[(5S)-6-(diethylcarbamoyl)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methylindol-1-yl]acetate?

ethyl 2-[3-[(E)-[(5S)-6-(diethylcarbamoyl)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methylindol-1-yl]acetate has a molecular weight of 630.77 g/mol, XLogP of 3.95, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[(E)-[(5S)-6-(diethylcarbamoyl)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methylindol-1-yl]acetate is sourced from PubChem (CID 126106207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).