methyl 3-[2-cyano-4-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-2-methyl-5-sulfanylidene-1H-pyrrol-2-yl]methyl]-1H-pyrrol-3-yl]propanoate

C25H31N3O8S — CID 11800429

About methyl 3-[2-cyano-4-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-2-methyl-5-sulfanylidene-1H-pyrrol-2-yl]methyl]-1H-pyrrol-3-yl]propanoate

methyl 3-[2-cyano-4-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-2-methyl-5-sulfanylidene-1H-pyrrol-2-yl]methyl]-1H-pyrrol-3-yl]propanoate (PubChem CID 11800429) has the molecular formula C25H31N3O8S and a molecular weight of 533.60 g/mol. Its IUPAC name is methyl 3-[2-cyano-4-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-2-methyl-5-sulfanylidene-1H-pyrrol-2-yl]methyl]-1H-pyrrol-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[2-cyano-4-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-2-methyl-5-sulfanylidene-1H-pyrrol-2-yl]methyl]-1H-pyrrol-3-yl]propanoate
• PubChem CID: 11800429
• Molecular Formula: C25H31N3O8S
• Molecular Weight: 533.60 g/mol
• Exact Mass: 533.18
• IUPAC Name: methyl 3-[2-cyano-4-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-2-methyl-5-sulfanylidene-1H-pyrrol-2-yl]methyl]-1H-pyrrol-3-yl]propanoate
• SMILES: COC(=O)CCC1=C(CC(=O)OC)C(C)(Cc2[nH]c(C#N)c(CCC(=O)OC)c2CC(=O)OC)NC1=S
• InChI: InChI=1S/C25H31N3O8S/c1-25(17(11-23(32)36-5)15(24(37)28-25)7-9-21(30)34-3)12-18-16(10-22(31)35-4)14(19(13-26)27-18)6-8-20(29)33-2/h27H,6-12H2,1-5H3,(H,28,37)
• InChIKey: KYQOZEUNLMYOAM-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 156.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.60
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-cyano-4-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-2-methyl-5-sulfanylidene-1H-pyrrol-2-yl]methyl]-1H-pyrrol-3-yl]propanoate?

The IUPAC name of methyl 3-[2-cyano-4-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-2-methyl-5-sulfanylidene-1H-pyrrol-2-yl]methyl]-1H-pyrrol-3-yl]propanoate (CID 11800429) is methyl 3-[2-cyano-4-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-2-methyl-5-sulfanylidene-1H-pyrrol-2-yl]methyl]-1H-pyrrol-3-yl]propanoate.

What is the SMILES notation for methyl 3-[2-cyano-4-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-2-methyl-5-sulfanylidene-1H-pyrrol-2-yl]methyl]-1H-pyrrol-3-yl]propanoate?

The canonical SMILES for methyl 3-[2-cyano-4-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-2-methyl-5-sulfanylidene-1H-pyrrol-2-yl]methyl]-1H-pyrrol-3-yl]propanoate is COC(=O)CCC1=C(CC(=O)OC)C(C)(Cc2[nH]c(C#N)c(CCC(=O)OC)c2CC(=O)OC)NC1=S.

What is the InChIKey of methyl 3-[2-cyano-4-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-2-methyl-5-sulfanylidene-1H-pyrrol-2-yl]methyl]-1H-pyrrol-3-yl]propanoate?

The InChIKey is KYQOZEUNLMYOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O8S/c1-25(17(11-23(32)36-5)15(24(37)28-25)7-9-21(30)34-3)12-18-16(10-22(31)35-4)14(19(13-26)27-18)6-8-20(29)33-2/h27H,6-12H2,1-5H3,(H,28,37).

What are the key properties of methyl 3-[2-cyano-4-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-2-methyl-5-sulfanylidene-1H-pyrrol-2-yl]methyl]-1H-pyrrol-3-yl]propanoate?

methyl 3-[2-cyano-4-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-2-methyl-5-sulfanylidene-1H-pyrrol-2-yl]methyl]-1H-pyrrol-3-yl]propanoate has a molecular weight of 533.60 g/mol, XLogP of 1.75, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-cyano-4-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-2-methyl-5-sulfanylidene-1H-pyrrol-2-yl]methyl]-1H-pyrrol-3-yl]propanoate is sourced from PubChem (CID 11800429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).