methyl (6S)-6-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C24H28N4O4S — CID 92518045

About methyl (6S)-6-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

methyl (6S)-6-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 92518045) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is methyl (6S)-6-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (6S)-6-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 92518045
• Molecular Formula: C24H28N4O4S
• Molecular Weight: 468.58 g/mol
• Exact Mass: 468.18
• IUPAC Name: methyl (6S)-6-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOc1ccccc1NC(=O)Nc1ccc([C@@H]2NC(=S)N(CC)C(C)=C2C(=O)OC)cc1
• InChI: InChI=1S/C24H28N4O4S/c1-5-28-15(3)20(22(29)31-4)21(27-24(28)33)16-11-13-17(14-12-16)25-23(30)26-18-9-7-8-10-19(18)32-6-2/h7-14,21H,5-6H2,1-4H3,(H,27,33)(H2,25,26,30)/t21-/m0/s1
• InChIKey: NALHULFRMFMPTM-NRFANRHFSA-N
• XLogP: 4.43
• TPSA: 91.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.58
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (6S)-6-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 92518045) is methyl (6S)-6-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for methyl (6S)-6-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCOc1ccccc1NC(=O)Nc1ccc([C@@H]2NC(=S)N(CC)C(C)=C2C(=O)OC)cc1.

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

The InChIKey is NALHULFRMFMPTM-NRFANRHFSA-N. The full InChI is InChI=1S/C24H28N4O4S/c1-5-28-15(3)20(22(29)31-4)21(27-24(28)33)16-11-13-17(14-12-16)25-23(30)26-18-9-7-8-10-19(18)32-6-2/h7-14,21H,5-6H2,1-4H3,(H,27,33)(H2,25,26,30)/t21-/m0/s1.

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

methyl (6S)-6-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 468.58 g/mol, XLogP of 4.43, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6S)-6-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 92518045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).