ethyl 4-[2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

C20H21N3O4S — CID 18194716

About ethyl 4-[2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

ethyl 4-[2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 18194716) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is ethyl 4-[2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
• PubChem CID: 18194716
• Molecular Formula: C20H21N3O4S
• Molecular Weight: 399.47 g/mol
• Exact Mass: 399.13
• IUPAC Name: ethyl 4-[2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
• SMILES: CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nc(C)c(C(C)=O)cc1C#N
• InChI: InChI=1S/C20H21N3O4S/c1-6-27-20(26)18-12(4)22-11(3)17(18)16(25)9-28-19-14(8-21)7-15(13(5)24)10(2)23-19/h7,22H,6,9H2,1-5H3
• InChIKey: PJZVPOAHICNTCX-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 112.91 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	399.47
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?

The IUPAC name of ethyl 4-[2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 18194716) is ethyl 4-[2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.

What is the SMILES notation for ethyl 4-[2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?

The canonical SMILES for ethyl 4-[2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nc(C)c(C(C)=O)cc1C#N.

What is the InChIKey of ethyl 4-[2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?

The InChIKey is PJZVPOAHICNTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-6-27-20(26)18-12(4)22-11(3)17(18)16(25)9-28-19-14(8-21)7-15(13(5)24)10(2)23-19/h7,22H,6,9H2,1-5H3.

What are the key properties of ethyl 4-[2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?

ethyl 4-[2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 399.47 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 18194716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).