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

C23H23ClN4O5S — CID 5194395

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

ethyl 6-[3-[(2-chloro-4-nitrobenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 5194395) has the molecular formula C23H23ClN4O5S and a molecular weight of 502.98 g/mol. Its IUPAC name is ethyl 6-[3-[(2-chloro-4-nitrobenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[3-[(2-chloro-4-nitrobenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 5194395
• Molecular Formula: C23H23ClN4O5S
• Molecular Weight: 502.98 g/mol
• Exact Mass: 502.11
• IUPAC Name: ethyl 6-[3-[(2-chloro-4-nitrobenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(C)N(CC)C(=S)NC1c1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1
• InChI: InChI=1S/C23H23ClN4O5S/c1-4-27-13(3)19(22(30)33-5-2)20(26-23(27)34)14-7-6-8-15(11-14)25-21(29)17-10-9-16(28(31)32)12-18(17)24/h6-12,20H,4-5H2,1-3H3,(H,25,29)(H,26,34)
• InChIKey: SOIDFTWXUSTGSX-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 113.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.98
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 6-[3-[(2-chloro-4-nitrobenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 5194395) is ethyl 6-[3-[(2-chloro-4-nitrobenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl 6-[3-[(2-chloro-4-nitrobenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(CC)C(=S)NC1c1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1.

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

The InChIKey is SOIDFTWXUSTGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O5S/c1-4-27-13(3)19(22(30)33-5-2)20(26-23(27)34)14-7-6-8-15(11-14)25-21(29)17-10-9-16(28(31)32)12-18(17)24/h6-12,20H,4-5H2,1-3H3,(H,25,29)(H,26,34).

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

ethyl 6-[3-[(2-chloro-4-nitrobenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 502.98 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[3-[(2-chloro-4-nitrobenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 5194395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).