methyl 3-[2,5-dimethyl-3-[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]pyrrol-1-yl]propanoate

C18H19N3O4S2 — CID 7599498

About methyl 3-[2,5-dimethyl-3-[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]pyrrol-1-yl]propanoate

methyl 3-[2,5-dimethyl-3-[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]pyrrol-1-yl]propanoate (PubChem CID 7599498) has the molecular formula C18H19N3O4S2 and a molecular weight of 405.50 g/mol. Its IUPAC name is methyl 3-[2,5-dimethyl-3-[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]pyrrol-1-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[2,5-dimethyl-3-[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]pyrrol-1-yl]propanoate
• PubChem CID: 7599498
• Molecular Formula: C18H19N3O4S2
• Molecular Weight: 405.50 g/mol
• Exact Mass: 405.08
• IUPAC Name: methyl 3-[2,5-dimethyl-3-[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]pyrrol-1-yl]propanoate
• SMILES: COC(=O)CCn1c(C)cc(C(=O)CSc2nnc(-c3cccs3)o2)c1C
• InChI: InChI=1S/C18H19N3O4S2/c1-11-9-13(12(2)21(11)7-6-16(23)24-3)14(22)10-27-18-20-19-17(25-18)15-5-4-8-26-15/h4-5,8-9H,6-7,10H2,1-3H3
• InChIKey: NGOWISSUAZSPGW-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 87.22 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.50
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2,5-dimethyl-3-[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]pyrrol-1-yl]propanoate?

The IUPAC name of methyl 3-[2,5-dimethyl-3-[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]pyrrol-1-yl]propanoate (CID 7599498) is methyl 3-[2,5-dimethyl-3-[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]pyrrol-1-yl]propanoate.

What is the SMILES notation for methyl 3-[2,5-dimethyl-3-[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]pyrrol-1-yl]propanoate?

The canonical SMILES for methyl 3-[2,5-dimethyl-3-[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]pyrrol-1-yl]propanoate is COC(=O)CCn1c(C)cc(C(=O)CSc2nnc(-c3cccs3)o2)c1C.

What is the InChIKey of methyl 3-[2,5-dimethyl-3-[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]pyrrol-1-yl]propanoate?

The InChIKey is NGOWISSUAZSPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S2/c1-11-9-13(12(2)21(11)7-6-16(23)24-3)14(22)10-27-18-20-19-17(25-18)15-5-4-8-26-15/h4-5,8-9H,6-7,10H2,1-3H3.

What are the key properties of methyl 3-[2,5-dimethyl-3-[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]pyrrol-1-yl]propanoate?

methyl 3-[2,5-dimethyl-3-[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]pyrrol-1-yl]propanoate has a molecular weight of 405.50 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2,5-dimethyl-3-[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]pyrrol-1-yl]propanoate is sourced from PubChem (CID 7599498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).