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

C24H27N5O5S2 — CID 17305063

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

methyl 5-carbamoyl-2-[[2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 17305063) has the molecular formula C24H27N5O5S2 and a molecular weight of 529.64 g/mol. Its IUPAC name is methyl 5-carbamoyl-2-[[2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-carbamoyl-2-[[2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
• PubChem CID: 17305063
• Molecular Formula: C24H27N5O5S2
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.15
• IUPAC Name: methyl 5-carbamoyl-2-[[2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
• SMILES: C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1sc(C(N)=O)c(C)c1C(=O)OC
• InChI: InChI=1S/C24H27N5O5S2/c1-5-11-29-17(12-34-16-9-7-15(6-2)8-10-16)27-28-24(29)35-13-18(30)26-22-19(23(32)33-4)14(3)20(36-22)21(25)31/h5,7-10H,1,6,11-13H2,2-4H3,(H2,25,31)(H,26,30)
• InChIKey: UYFMNKSVEVABRG-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 138.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 5-carbamoyl-2-[[2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate (CID 17305063) is methyl 5-carbamoyl-2-[[2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-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-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?

The canonical SMILES for methyl 5-carbamoyl-2-[[2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate is C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1sc(C(N)=O)c(C)c1C(=O)OC.

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

The InChIKey is UYFMNKSVEVABRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O5S2/c1-5-11-29-17(12-34-16-9-7-15(6-2)8-10-16)27-28-24(29)35-13-18(30)26-22-19(23(32)33-4)14(3)20(36-22)21(25)31/h5,7-10H,1,6,11-13H2,2-4H3,(H2,25,31)(H,26,30).

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

methyl 5-carbamoyl-2-[[2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 529.64 g/mol, XLogP of 3.59, 12 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-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 17305063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).