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

C31H29N3O4S2 — CID 44636501

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

ethyl 2-[[2-[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 44636501) has the molecular formula C31H29N3O4S2 and a molecular weight of 571.72 g/mol. Its IUPAC name is ethyl 2-[[2-[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
• PubChem CID: 44636501
• Molecular Formula: C31H29N3O4S2
• Molecular Weight: 571.72 g/mol
• Exact Mass: 571.16
• IUPAC Name: ethyl 2-[[2-[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[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)c(-c3ccc(C)c(C)c3)c2c1=O
• InChI: InChI=1S/C31H29N3O4S2/c1-6-38-31(37)26-23(21-10-7-17(2)8-11-21)15-39-29(26)33-24(35)14-34-16-32-28-27(30(34)36)25(20(5)40-28)22-12-9-18(3)19(4)13-22/h7-13,15-16H,6,14H2,1-5H3,(H,33,35)
• InChIKey: XIZXOSVLHNDDOS-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.72
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (CID 44636501) is ethyl 2-[[2-[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.

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

The canonical SMILES for ethyl 2-[[2-[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[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)c(-c3ccc(C)c(C)c3)c2c1=O.

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

The InChIKey is XIZXOSVLHNDDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O4S2/c1-6-38-31(37)26-23(21-10-7-17(2)8-11-21)15-39-29(26)33-24(35)14-34-16-32-28-27(30(34)36)25(20(5)40-28)22-12-9-18(3)19(4)13-22/h7-13,15-16H,6,14H2,1-5H3,(H,33,35).

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

ethyl 2-[[2-[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 571.72 g/mol, XLogP of 6.90, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 44636501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).