ethyl 5-[(2R)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C20H27N3O4S — CID 7957453

About ethyl 5-[(2R)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[(2R)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 7957453) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is ethyl 5-[(2R)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[(2R)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• PubChem CID: 7957453
• Molecular Formula: C20H27N3O4S
• Molecular Weight: 405.52 g/mol
• Exact Mass: 405.17
• IUPAC Name: ethyl 5-[(2R)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• SMILES: CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nnc(C3CCCCC3)o2)c1C
• InChI: InChI=1S/C20H27N3O4S/c1-5-26-19(25)15-11(2)16(21-12(15)3)17(24)13(4)28-20-23-22-18(27-20)14-9-7-6-8-10-14/h13-14,21H,5-10H2,1-4H3/t13-/m1/s1
• InChIKey: JMJJXRPRFALFII-CYBMUJFWSA-N
• XLogP: 4.60
• TPSA: 98.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.52
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2R)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The IUPAC name of ethyl 5-[(2R)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 7957453) is ethyl 5-[(2R)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

What is the SMILES notation for ethyl 5-[(2R)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The canonical SMILES for ethyl 5-[(2R)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nnc(C3CCCCC3)o2)c1C.

What is the InChIKey of ethyl 5-[(2R)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The InChIKey is JMJJXRPRFALFII-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-5-26-19(25)15-11(2)16(21-12(15)3)17(24)13(4)28-20-23-22-18(27-20)14-9-7-6-8-10-14/h13-14,21H,5-10H2,1-4H3/t13-/m1/s1.

What are the key properties of ethyl 5-[(2R)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

ethyl 5-[(2R)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 405.52 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[(2R)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7957453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).