ethyl 2,4-dimethyl-5-[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate

C20H22N4O3S2 — CID 2478246

About ethyl 2,4-dimethyl-5-[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate (PubChem CID 2478246) has the molecular formula C20H22N4O3S2 and a molecular weight of 430.56 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2,4-dimethyl-5-[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
• PubChem CID: 2478246
• Molecular Formula: C20H22N4O3S2
• Molecular Weight: 430.56 g/mol
• Exact Mass: 430.11
• IUPAC Name: ethyl 2,4-dimethyl-5-[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
• SMILES: CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(Nc3ccc(C)cc3)s2)c1C
• InChI: InChI=1S/C20H22N4O3S2/c1-5-27-18(26)16-12(3)17(21-13(16)4)15(25)10-28-20-24-23-19(29-20)22-14-8-6-11(2)7-9-14/h6-9,21H,5,10H2,1-4H3,(H,22,23)
• InChIKey: KGXLKXOLXLAEFT-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.56
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate?

The IUPAC name of ethyl 2,4-dimethyl-5-[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate (CID 2478246) is ethyl 2,4-dimethyl-5-[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate.

What is the SMILES notation for ethyl 2,4-dimethyl-5-[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate?

The canonical SMILES for ethyl 2,4-dimethyl-5-[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(Nc3ccc(C)cc3)s2)c1C.

What is the InChIKey of ethyl 2,4-dimethyl-5-[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate?

The InChIKey is KGXLKXOLXLAEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S2/c1-5-27-18(26)16-12(3)17(21-13(16)4)15(25)10-28-20-24-23-19(29-20)22-14-8-6-11(2)7-9-14/h6-9,21H,5,10H2,1-4H3,(H,22,23).

What are the key properties of ethyl 2,4-dimethyl-5-[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate?

ethyl 2,4-dimethyl-5-[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate has a molecular weight of 430.56 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2,4-dimethyl-5-[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2478246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).