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

C27H28N4O3S3 — CID 19642645

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

methyl 4-ethyl-5-methyl-2-[[2-[[5-(5-methyl-4-phenylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 19642645) has the molecular formula C27H28N4O3S3 and a molecular weight of 552.75 g/mol. Its IUPAC name is methyl 4-ethyl-5-methyl-2-[[2-[[5-(5-methyl-4-phenylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-ethyl-5-methyl-2-[[2-[[5-(5-methyl-4-phenylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• PubChem CID: 19642645
• Molecular Formula: C27H28N4O3S3
• Molecular Weight: 552.75 g/mol
• Exact Mass: 552.13
• IUPAC Name: methyl 4-ethyl-5-methyl-2-[[2-[[5-(5-methyl-4-phenylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• SMILES: C=CCn1c(SCC(=O)Nc2sc(C)c(CC)c2C(=O)OC)nnc1-c1csc(C)c1-c1ccccc1
• InChI: InChI=1S/C27H28N4O3S3/c1-6-13-31-24(20-14-35-17(4)22(20)18-11-9-8-10-12-18)29-30-27(31)36-15-21(32)28-25-23(26(33)34-5)19(7-2)16(3)37-25/h6,8-12,14H,1,7,13,15H2,2-5H3,(H,28,32)
• InChIKey: MQQMFPKQBRTXON-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.75
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 4-ethyl-5-methyl-2-[[2-[[5-(5-methyl-4-phenylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 19642645) is methyl 4-ethyl-5-methyl-2-[[2-[[5-(5-methyl-4-phenylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

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

The canonical SMILES for methyl 4-ethyl-5-methyl-2-[[2-[[5-(5-methyl-4-phenylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is C=CCn1c(SCC(=O)Nc2sc(C)c(CC)c2C(=O)OC)nnc1-c1csc(C)c1-c1ccccc1.

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

The InChIKey is MQQMFPKQBRTXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S3/c1-6-13-31-24(20-14-35-17(4)22(20)18-11-9-8-10-12-18)29-30-27(31)36-15-21(32)28-25-23(26(33)34-5)19(7-2)16(3)37-25/h6,8-12,14H,1,7,13,15H2,2-5H3,(H,28,32).

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

methyl 4-ethyl-5-methyl-2-[[2-[[5-(5-methyl-4-phenylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 552.75 g/mol, XLogP of 6.62, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-ethyl-5-methyl-2-[[2-[[5-(5-methyl-4-phenylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19642645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).