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

C24H27Cl2N5O5S2 — CID 19638311

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

propan-2-yl 5-carbamoyl-2-[[2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 19638311) has the molecular formula C24H27Cl2N5O5S2 and a molecular weight of 600.55 g/mol. Its IUPAC name is propan-2-yl 5-carbamoyl-2-[[2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 5-carbamoyl-2-[[2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
• PubChem CID: 19638311
• Molecular Formula: C24H27Cl2N5O5S2
• Molecular Weight: 600.55 g/mol
• Exact Mass: 599.08
• IUPAC Name: propan-2-yl 5-carbamoyl-2-[[2-[[5-[1-(2,5-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(C)C)nnc1C(C)Oc1cc(Cl)ccc1Cl
• InChI: InChI=1S/C24H27Cl2N5O5S2/c1-6-31-21(13(5)36-16-9-14(25)7-8-15(16)26)29-30-24(31)37-10-17(32)28-22-18(23(34)35-11(2)3)12(4)19(38-22)20(27)33/h7-9,11,13H,6,10H2,1-5H3,(H2,27,33)(H,28,32)
• InChIKey: FICAOTORDHLLLM-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 138.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.55
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 5-carbamoyl-2-[[2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate (CID 19638311) is propan-2-yl 5-carbamoyl-2-[[2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate.

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

The canonical SMILES for propan-2-yl 5-carbamoyl-2-[[2-[[5-[1-(2,5-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(C)C)nnc1C(C)Oc1cc(Cl)ccc1Cl.

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

The InChIKey is FICAOTORDHLLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N5O5S2/c1-6-31-21(13(5)36-16-9-14(25)7-8-15(16)26)29-30-24(31)37-10-17(32)28-22-18(23(34)35-11(2)3)12(4)19(38-22)20(27)33/h7-9,11,13H,6,10H2,1-5H3,(H2,27,33)(H,28,32).

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

propan-2-yl 5-carbamoyl-2-[[2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 600.55 g/mol, XLogP of 5.51, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 5-carbamoyl-2-[[2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 19638311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).