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

C27H26BrN5O5S2 — CID 99667745

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

ethyl 2-[[(2R)-2-[[4-(4-bromophenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 99667745) has the molecular formula C27H26BrN5O5S2 and a molecular weight of 644.57 g/mol. Its IUPAC name is ethyl 2-[[(2R)-2-[[4-(4-bromophenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[(2R)-2-[[4-(4-bromophenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• PubChem CID: 99667745
• Molecular Formula: C27H26BrN5O5S2
• Molecular Weight: 644.57 g/mol
• Exact Mass: 643.06
• IUPAC Name: ethyl 2-[[(2R)-2-[[4-(4-bromophenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2nnc(CNC(=O)c3ccco3)n2-c2ccc(Br)cc2)sc2c1CCC2
• InChI: InChI=1S/C27H26BrN5O5S2/c1-3-37-26(36)22-18-6-4-8-20(18)40-25(22)30-23(34)15(2)39-27-32-31-21(14-29-24(35)19-7-5-13-38-19)33(27)17-11-9-16(28)10-12-17/h5,7,9-13,15H,3-4,6,8,14H2,1-2H3,(H,29,35)(H,30,34)/t15-/m1/s1
• InChIKey: GYXWWIJQRNSXMA-OAHLLOKOSA-N
• XLogP: 5.40
• TPSA: 128.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.57
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[(2R)-2-[[4-(4-bromophenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 99667745) is ethyl 2-[[(2R)-2-[[4-(4-bromophenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

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

The canonical SMILES for ethyl 2-[[(2R)-2-[[4-(4-bromophenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2nnc(CNC(=O)c3ccco3)n2-c2ccc(Br)cc2)sc2c1CCC2.

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

The InChIKey is GYXWWIJQRNSXMA-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H26BrN5O5S2/c1-3-37-26(36)22-18-6-4-8-20(18)40-25(22)30-23(34)15(2)39-27-32-31-21(14-29-24(35)19-7-5-13-38-19)33(27)17-11-9-16(28)10-12-17/h5,7,9-13,15H,3-4,6,8,14H2,1-2H3,(H,29,35)(H,30,34)/t15-/m1/s1.

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

ethyl 2-[[(2R)-2-[[4-(4-bromophenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 644.57 g/mol, XLogP of 5.40, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(2R)-2-[[4-(4-bromophenyl)-5-[(furan-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 99667745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).