propan-2-yl 3-[3-[1-benzothiophene-2-carbonyl(methyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate

C28H30N4O6S — CID 11364867

About propan-2-yl 3-[3-[1-benzothiophene-2-carbonyl(methyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate

propan-2-yl 3-[3-[1-benzothiophene-2-carbonyl(methyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 11364867) has the molecular formula C28H30N4O6S and a molecular weight of 550.64 g/mol. Its IUPAC name is propan-2-yl 3-[3-[1-benzothiophene-2-carbonyl(methyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 3-[3-[1-benzothiophene-2-carbonyl(methyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 11364867
• Molecular Formula: C28H30N4O6S
• Molecular Weight: 550.64 g/mol
• Exact Mass: 550.19
• IUPAC Name: propan-2-yl 3-[3-[1-benzothiophene-2-carbonyl(methyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)N(CCCN(C)C(=O)c2cc3ccccc3s2)C(=O)N1
• InChI: InChI=1S/C28H30N4O6S/c1-17(2)38-27(34)24-18(3)29-28(35)31(25(24)20-10-7-11-21(15-20)32(36)37)14-8-13-30(4)26(33)23-16-19-9-5-6-12-22(19)39-23/h5-7,9-12,15-17,25H,8,13-14H2,1-4H3,(H,29,35)
• InChIKey: IAVJIYXPTJGIKX-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 122.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.64
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[3-[1-benzothiophene-2-carbonyl(methyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of propan-2-yl 3-[3-[1-benzothiophene-2-carbonyl(methyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 11364867) is propan-2-yl 3-[3-[1-benzothiophene-2-carbonyl(methyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for propan-2-yl 3-[3-[1-benzothiophene-2-carbonyl(methyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for propan-2-yl 3-[3-[1-benzothiophene-2-carbonyl(methyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)N(CCCN(C)C(=O)c2cc3ccccc3s2)C(=O)N1.

What is the InChIKey of propan-2-yl 3-[3-[1-benzothiophene-2-carbonyl(methyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is IAVJIYXPTJGIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O6S/c1-17(2)38-27(34)24-18(3)29-28(35)31(25(24)20-10-7-11-21(15-20)32(36)37)14-8-13-30(4)26(33)23-16-19-9-5-6-12-22(19)39-23/h5-7,9-12,15-17,25H,8,13-14H2,1-4H3,(H,29,35).

What are the key properties of propan-2-yl 3-[3-[1-benzothiophene-2-carbonyl(methyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?

propan-2-yl 3-[3-[1-benzothiophene-2-carbonyl(methyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 550.64 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[3-[1-benzothiophene-2-carbonyl(methyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 11364867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).