ethyl 2-[[2-[[4-methyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate

C27H28N4O3S3 — CID 19722631

About ethyl 2-[[2-[[4-methyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate

ethyl 2-[[2-[[4-methyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 19722631) has the molecular formula C27H28N4O3S3 and a molecular weight of 552.75 g/mol. Its IUPAC name is ethyl 2-[[2-[[4-methyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[[4-methyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
• PubChem CID: 19722631
• Molecular Formula: C27H28N4O3S3
• Molecular Weight: 552.75 g/mol
• Exact Mass: 552.13
• IUPAC Name: ethyl 2-[[2-[[4-methyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nnc(-c2csc3c2CCC(C)C3)n1C
• InChI: InChI=1S/C27H28N4O3S3/c1-4-34-26(33)23-19(17-8-6-5-7-9-17)13-36-25(23)28-22(32)15-37-27-30-29-24(31(27)3)20-14-35-21-12-16(2)10-11-18(20)21/h5-9,13-14,16H,4,10-12,15H2,1-3H3,(H,28,32)
• InChIKey: DKDWIEFJSGWLHO-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.75
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[4-methyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[[4-methyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate (CID 19722631) is ethyl 2-[[2-[[4-methyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-[[4-methyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-[[4-methyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nnc(-c2csc3c2CCC(C)C3)n1C.

What is the InChIKey of ethyl 2-[[2-[[4-methyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate?

The InChIKey is DKDWIEFJSGWLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S3/c1-4-34-26(33)23-19(17-8-6-5-7-9-17)13-36-25(23)28-22(32)15-37-27-30-29-24(31(27)3)20-14-35-21-12-16(2)10-11-18(20)21/h5-9,13-14,16H,4,10-12,15H2,1-3H3,(H,28,32).

What are the key properties of ethyl 2-[[2-[[4-methyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate?

ethyl 2-[[2-[[4-methyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 552.75 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[[4-methyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 19722631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).