ethyl 6-[3-[(4-ethoxy-4-oxobutanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C22H29N3O5S — CID 42763376

About ethyl 6-[3-[(4-ethoxy-4-oxobutanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

ethyl 6-[3-[(4-ethoxy-4-oxobutanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42763376) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is ethyl 6-[3-[(4-ethoxy-4-oxobutanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[3-[(4-ethoxy-4-oxobutanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 42763376
• Molecular Formula: C22H29N3O5S
• Molecular Weight: 447.56 g/mol
• Exact Mass: 447.18
• IUPAC Name: ethyl 6-[3-[(4-ethoxy-4-oxobutanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)CCC(=O)Nc1cccc(C2NC(=S)N(CC)C(C)=C2C(=O)OCC)c1
• InChI: InChI=1S/C22H29N3O5S/c1-5-25-14(4)19(21(28)30-7-3)20(24-22(25)31)15-9-8-10-16(13-15)23-17(26)11-12-18(27)29-6-2/h8-10,13,20H,5-7,11-12H2,1-4H3,(H,23,26)(H,24,31)
• InChIKey: OENCXFVDCGFIAB-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.56
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-[(4-ethoxy-4-oxobutanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl 6-[3-[(4-ethoxy-4-oxobutanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 42763376) is ethyl 6-[3-[(4-ethoxy-4-oxobutanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 6-[3-[(4-ethoxy-4-oxobutanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl 6-[3-[(4-ethoxy-4-oxobutanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)CCC(=O)Nc1cccc(C2NC(=S)N(CC)C(C)=C2C(=O)OCC)c1.

What is the InChIKey of ethyl 6-[3-[(4-ethoxy-4-oxobutanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is OENCXFVDCGFIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-5-25-14(4)19(21(28)30-7-3)20(24-22(25)31)15-9-8-10-16(13-15)23-17(26)11-12-18(27)29-6-2/h8-10,13,20H,5-7,11-12H2,1-4H3,(H,23,26)(H,24,31).

What are the key properties of ethyl 6-[3-[(4-ethoxy-4-oxobutanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

ethyl 6-[3-[(4-ethoxy-4-oxobutanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 447.56 g/mol, XLogP of 3.06, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[3-[(4-ethoxy-4-oxobutanoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42763376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).