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

C29H31N5O5S2 — CID 3665001

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

ethyl 2-[2-[[4-(2,5-dimethylphenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 3665001) has the molecular formula C29H31N5O5S2 and a molecular weight of 593.73 g/mol. Its IUPAC name is ethyl 2-[2-[[4-(2,5-dimethylphenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[4-(2,5-dimethylphenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• PubChem CID: 3665001
• Molecular Formula: C29H31N5O5S2
• Molecular Weight: 593.73 g/mol
• Exact Mass: 593.18
• IUPAC Name: ethyl 2-[2-[[4-(2,5-dimethylphenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(C)Sc2nnc(CNC(=O)c3ccco3)n2-c2cc(C)ccc2C)sc2c1CCC2
• InChI: InChI=1S/C29H31N5O5S2/c1-5-38-28(37)24-19-8-6-10-22(19)41-27(24)31-25(35)18(4)40-29-33-32-23(15-30-26(36)21-9-7-13-39-21)34(29)20-14-16(2)11-12-17(20)3/h7,9,11-14,18H,5-6,8,10,15H2,1-4H3,(H,30,36)(H,31,35)
• InChIKey: HSNZFRXHMJLARG-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 128.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.73
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[4-(2,5-dimethylphenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[2-[[4-(2,5-dimethylphenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 3665001) is ethyl 2-[2-[[4-(2,5-dimethylphenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[2-[[4-(2,5-dimethylphenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[2-[[4-(2,5-dimethylphenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)Sc2nnc(CNC(=O)c3ccco3)n2-c2cc(C)ccc2C)sc2c1CCC2.

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

The InChIKey is HSNZFRXHMJLARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O5S2/c1-5-38-28(37)24-19-8-6-10-22(19)41-27(24)31-25(35)18(4)40-29-33-32-23(15-30-26(36)21-9-7-13-39-21)34(29)20-14-16(2)11-12-17(20)3/h7,9,11-14,18H,5-6,8,10,15H2,1-4H3,(H,30,36)(H,31,35).

What are the key properties of ethyl 2-[2-[[4-(2,5-dimethylphenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

ethyl 2-[2-[[4-(2,5-dimethylphenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 593.73 g/mol, XLogP of 5.25, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[4-(2,5-dimethylphenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 3665001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).