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

C23H25N5O5S2 — CID 19733320

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

ethyl 5-carbamoyl-4-methyl-2-[[2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 19733320) has the molecular formula C23H25N5O5S2 and a molecular weight of 515.62 g/mol. Its IUPAC name is ethyl 5-carbamoyl-4-methyl-2-[[2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-carbamoyl-4-methyl-2-[[2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• PubChem CID: 19733320
• Molecular Formula: C23H25N5O5S2
• Molecular Weight: 515.62 g/mol
• Exact Mass: 515.13
• IUPAC Name: ethyl 5-carbamoyl-4-methyl-2-[[2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• SMILES: C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1sc(C(N)=O)c(C)c1C(=O)OCC
• InChI: InChI=1S/C23H25N5O5S2/c1-4-11-28-16(12-33-15-9-7-6-8-10-15)26-27-23(28)34-13-17(29)25-21-18(22(31)32-5-2)14(3)19(35-21)20(24)30/h4,6-10H,1,5,11-13H2,2-3H3,(H2,24,30)(H,25,29)
• InChIKey: KMRBJEXNONNPGC-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 138.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.62
LogP ≤ 5	3.42
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 ethyl 5-carbamoyl-4-methyl-2-[[2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The IUPAC name of ethyl 5-carbamoyl-4-methyl-2-[[2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 19733320) is ethyl 5-carbamoyl-4-methyl-2-[[2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

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

The canonical SMILES for ethyl 5-carbamoyl-4-methyl-2-[[2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1sc(C(N)=O)c(C)c1C(=O)OCC.

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

The InChIKey is KMRBJEXNONNPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5S2/c1-4-11-28-16(12-33-15-9-7-6-8-10-15)26-27-23(28)34-13-17(29)25-21-18(22(31)32-5-2)14(3)19(35-21)20(24)30/h4,6-10H,1,5,11-13H2,2-3H3,(H2,24,30)(H,25,29).

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

ethyl 5-carbamoyl-4-methyl-2-[[2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 515.62 g/mol, XLogP of 3.42, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-carbamoyl-4-methyl-2-[[2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19733320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).