methyl 2-[[(4R,5R)-4-(5-chloro-3-methoxy-2-propoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carbonyl]amino]benzoate

C24H26ClN3O5S — CID 2217437

About methyl 2-[[(4R,5R)-4-(5-chloro-3-methoxy-2-propoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carbonyl]amino]benzoate

methyl 2-[[(4R,5R)-4-(5-chloro-3-methoxy-2-propoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carbonyl]amino]benzoate (PubChem CID 2217437) has the molecular formula C24H26ClN3O5S and a molecular weight of 504.01 g/mol. Its IUPAC name is methyl 2-[[(4R,5R)-4-(5-chloro-3-methoxy-2-propoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[(4R,5R)-4-(5-chloro-3-methoxy-2-propoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carbonyl]amino]benzoate
• PubChem CID: 2217437
• Molecular Formula: C24H26ClN3O5S
• Molecular Weight: 504.01 g/mol
• Exact Mass: 503.13
• IUPAC Name: methyl 2-[[(4R,5R)-4-(5-chloro-3-methoxy-2-propoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carbonyl]amino]benzoate
• SMILES: C=C1NC(=S)N[C@@H](c2cc(Cl)cc(OC)c2OCCC)[C@H]1C(=O)Nc1ccccc1C(=O)OC
• InChI: InChI=1S/C24H26ClN3O5S/c1-5-10-33-21-16(11-14(25)12-18(21)31-3)20-19(13(2)26-24(34)28-20)22(29)27-17-9-7-6-8-15(17)23(30)32-4/h6-9,11-12,19-20H,2,5,10H2,1,3-4H3,(H,27,29)(H2,26,28,34)/t19-,20-/m0/s1
• InChIKey: VPJKGLSDVVQLLL-PMACEKPBSA-N
• XLogP: 4.21
• TPSA: 97.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.01
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
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 methyl 2-[[(4R,5R)-4-(5-chloro-3-methoxy-2-propoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carbonyl]amino]benzoate?

The IUPAC name of methyl 2-[[(4R,5R)-4-(5-chloro-3-methoxy-2-propoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carbonyl]amino]benzoate (CID 2217437) is methyl 2-[[(4R,5R)-4-(5-chloro-3-methoxy-2-propoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carbonyl]amino]benzoate.

What is the SMILES notation for methyl 2-[[(4R,5R)-4-(5-chloro-3-methoxy-2-propoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carbonyl]amino]benzoate?

The canonical SMILES for methyl 2-[[(4R,5R)-4-(5-chloro-3-methoxy-2-propoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carbonyl]amino]benzoate is C=C1NC(=S)N[C@@H](c2cc(Cl)cc(OC)c2OCCC)[C@H]1C(=O)Nc1ccccc1C(=O)OC.

What is the InChIKey of methyl 2-[[(4R,5R)-4-(5-chloro-3-methoxy-2-propoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carbonyl]amino]benzoate?

The InChIKey is VPJKGLSDVVQLLL-PMACEKPBSA-N. The full InChI is InChI=1S/C24H26ClN3O5S/c1-5-10-33-21-16(11-14(25)12-18(21)31-3)20-19(13(2)26-24(34)28-20)22(29)27-17-9-7-6-8-15(17)23(30)32-4/h6-9,11-12,19-20H,2,5,10H2,1,3-4H3,(H,27,29)(H2,26,28,34)/t19-,20-/m0/s1.

What are the key properties of methyl 2-[[(4R,5R)-4-(5-chloro-3-methoxy-2-propoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carbonyl]amino]benzoate?

methyl 2-[[(4R,5R)-4-(5-chloro-3-methoxy-2-propoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carbonyl]amino]benzoate has a molecular weight of 504.01 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(4R,5R)-4-(5-chloro-3-methoxy-2-propoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carbonyl]amino]benzoate is sourced from PubChem (CID 2217437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).