ethyl 2-[[2-[[4-butyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C24H29N5O4S3 — CID 5096504

About ethyl 2-[[2-[[4-butyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[[2-[[4-butyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 5096504) has the molecular formula C24H29N5O4S3 and a molecular weight of 547.73 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]-5,6-dihydro-4H-cyclopenta[b]thiophene-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]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• PubChem CID: 5096504
• Molecular Formula: C24H29N5O4S3
• Molecular Weight: 547.73 g/mol
• Exact Mass: 547.14
• IUPAC Name: ethyl 2-[[2-[[4-butyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• SMILES: CCCCn1c(CNC(=O)c2cccs2)nnc1SCC(=O)Nc1sc2c(c1C(=O)OCC)CCC2
• InChI: InChI=1S/C24H29N5O4S3/c1-3-5-11-29-18(13-25-21(31)17-10-7-12-34-17)27-28-24(29)35-14-19(30)26-22-20(23(32)33-4-2)15-8-6-9-16(15)36-22/h7,10,12H,3-6,8-9,11,13-14H2,1-2H3,(H,25,31)(H,26,30)
• InChIKey: HSASNOONVQJYAZ-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 115.21 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	547.73
LogP ≤ 5	4.53
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]-5,6-dihydro-4H-cyclopenta[b]thiophene-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]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 5096504) is ethyl 2-[[2-[[4-butyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-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]-5,6-dihydro-4H-cyclopenta[b]thiophene-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]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCCCn1c(CNC(=O)c2cccs2)nnc1SCC(=O)Nc1sc2c(c1C(=O)OCC)CCC2.

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

The InChIKey is HSASNOONVQJYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O4S3/c1-3-5-11-29-18(13-25-21(31)17-10-7-12-34-17)27-28-24(29)35-14-19(30)26-22-20(23(32)33-4-2)15-8-6-9-16(15)36-22/h7,10,12H,3-6,8-9,11,13-14H2,1-2H3,(H,25,31)(H,26,30).

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]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

ethyl 2-[[2-[[4-butyl-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 547.73 g/mol, XLogP of 4.53, 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]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 5096504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).