ethyl 2-[[2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate

C30H26N4O5S2 — CID 44636165

About ethyl 2-[[2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate

ethyl 2-[[2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 44636165) has the molecular formula C30H26N4O5S2 and a molecular weight of 586.70 g/mol. Its IUPAC name is ethyl 2-[[2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
• PubChem CID: 44636165
• Molecular Formula: C30H26N4O5S2
• Molecular Weight: 586.70 g/mol
• Exact Mass: 586.13
• IUPAC Name: ethyl 2-[[2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)Cn1cnc2sc(C(=O)Nc3ccccc3)c(C)c2c1=O
• InChI: InChI=1S/C30H26N4O5S2/c1-4-39-30(38)24-21(19-12-10-17(2)11-13-19)15-40-28(24)33-22(35)14-34-16-31-27-23(29(34)37)18(3)25(41-27)26(36)32-20-8-6-5-7-9-20/h5-13,15-16H,4,14H2,1-3H3,(H,32,36)(H,33,35)
• InChIKey: YJAVJNSABCCMEV-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 119.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.70
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (CID 44636165) is ethyl 2-[[2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)Cn1cnc2sc(C(=O)Nc3ccccc3)c(C)c2c1=O.

What is the InChIKey of ethyl 2-[[2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?

The InChIKey is YJAVJNSABCCMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O5S2/c1-4-39-30(38)24-21(19-12-10-17(2)11-13-19)15-40-28(24)33-22(35)14-34-16-31-27-23(29(34)37)18(3)25(41-27)26(36)32-20-8-6-5-7-9-20/h5-13,15-16H,4,14H2,1-3H3,(H,32,36)(H,33,35).

What are the key properties of ethyl 2-[[2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?

ethyl 2-[[2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 586.70 g/mol, XLogP of 5.87, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 44636165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).