methyl 5-carbamoyl-2-[[2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate

C22H23Cl2N5O5S2 — CID 19639868

About methyl 5-carbamoyl-2-[[2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate

methyl 5-carbamoyl-2-[[2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 19639868) has the molecular formula C22H23Cl2N5O5S2 and a molecular weight of 572.50 g/mol. Its IUPAC name is methyl 5-carbamoyl-2-[[2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-carbamoyl-2-[[2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
• PubChem CID: 19639868
• Molecular Formula: C22H23Cl2N5O5S2
• Molecular Weight: 572.50 g/mol
• Exact Mass: 571.05
• IUPAC Name: methyl 5-carbamoyl-2-[[2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
• SMILES: CCn1c(SCC(=O)Nc2sc(C(N)=O)c(C)c2C(=O)OC)nnc1C(C)Oc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C22H23Cl2N5O5S2/c1-5-29-19(11(3)34-14-7-6-12(23)8-13(14)24)27-28-22(29)35-9-15(30)26-20-16(21(32)33-4)10(2)17(36-20)18(25)31/h6-8,11H,5,9H2,1-4H3,(H2,25,31)(H,26,30)
• InChIKey: JFBXTVYBZPWYJT-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 138.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.50
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 5-carbamoyl-2-[[2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?

The IUPAC name of methyl 5-carbamoyl-2-[[2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate (CID 19639868) is methyl 5-carbamoyl-2-[[2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate.

What is the SMILES notation for methyl 5-carbamoyl-2-[[2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?

The canonical SMILES for methyl 5-carbamoyl-2-[[2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate is CCn1c(SCC(=O)Nc2sc(C(N)=O)c(C)c2C(=O)OC)nnc1C(C)Oc1ccc(Cl)cc1Cl.

What is the InChIKey of methyl 5-carbamoyl-2-[[2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?

The InChIKey is JFBXTVYBZPWYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N5O5S2/c1-5-29-19(11(3)34-14-7-6-12(23)8-13(14)24)27-28-22(29)35-9-15(30)26-20-16(21(32)33-4)10(2)17(36-20)18(25)31/h6-8,11H,5,9H2,1-4H3,(H2,25,31)(H,26,30).

What are the key properties of methyl 5-carbamoyl-2-[[2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?

methyl 5-carbamoyl-2-[[2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 572.50 g/mol, XLogP of 4.73, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-carbamoyl-2-[[2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 19639868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).