ethyl 2-[[2-[[4-butyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C25H31N5O4S3 — CID 5045669

About ethyl 2-[[2-[[4-butyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[[4-butyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 5045669) has the molecular formula C25H31N5O4S3 and a molecular weight of 561.76 g/mol. Its IUPAC name is ethyl 2-[[2-[[4-butyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[[4-butyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 5045669
• Molecular Formula: C25H31N5O4S3
• Molecular Weight: 561.76 g/mol
• Exact Mass: 561.15
• IUPAC Name: ethyl 2-[[2-[[4-butyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCCCn1c(CNC(=O)c2cccs2)nnc1SCC(=O)Nc1sc2c(c1C(=O)OCC)CCCC2
• InChI: InChI=1S/C25H31N5O4S3/c1-3-5-12-30-19(14-26-22(32)18-11-8-13-35-18)28-29-25(30)36-15-20(31)27-23-21(24(33)34-4-2)16-9-6-7-10-17(16)37-23/h8,11,13H,3-7,9-10,12,14-15H2,1-2H3,(H,26,32)(H,27,31)
• InChIKey: WQSXWJMDKGPNQH-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 115.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.76
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[2-[[4-butyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 5045669) is ethyl 2-[[2-[[4-butyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for ethyl 2-[[2-[[4-butyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCCCn1c(CNC(=O)c2cccs2)nnc1SCC(=O)Nc1sc2c(c1C(=O)OCC)CCCC2.

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

The InChIKey is WQSXWJMDKGPNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4S3/c1-3-5-12-30-19(14-26-22(32)18-11-8-13-35-18)28-29-25(30)36-15-20(31)27-23-21(24(33)34-4-2)16-9-6-7-10-17(16)37-23/h8,11,13H,3-7,9-10,12,14-15H2,1-2H3,(H,26,32)(H,27,31).

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

ethyl 2-[[2-[[4-butyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 561.76 g/mol, XLogP of 4.92, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[[4-butyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 5045669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).