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

C31H33N5O6S2 — CID 99667104

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

ethyl 2-[[(2R)-2-[[4-(2-methoxyphenyl)-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 99667104) has the molecular formula C31H33N5O6S2 and a molecular weight of 635.77 g/mol. Its IUPAC name is ethyl 2-[[(2R)-2-[[4-(2-methoxyphenyl)-5-[[(2-phenoxyacetyl)amino]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-(2-methoxyphenyl)-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• PubChem CID: 99667104
• Molecular Formula: C31H33N5O6S2
• Molecular Weight: 635.77 g/mol
• Exact Mass: 635.19
• IUPAC Name: ethyl 2-[[(2R)-2-[[4-(2-methoxyphenyl)-5-[[(2-phenoxyacetyl)amino]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)COc3ccccc3)n2-c2ccccc2OC)sc2c1CCC2
• InChI: InChI=1S/C31H33N5O6S2/c1-4-41-30(39)27-21-13-10-16-24(21)44-29(27)33-28(38)19(2)43-31-35-34-25(36(31)22-14-8-9-15-23(22)40-3)17-32-26(37)18-42-20-11-6-5-7-12-20/h5-9,11-12,14-15,19H,4,10,13,16-18H2,1-3H3,(H,32,37)(H,33,38)/t19-/m1/s1
• InChIKey: RCUCNEOHAGRSLG-LJQANCHMSA-N
• XLogP: 4.82
• TPSA: 133.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.77
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2R)-2-[[4-(2-methoxyphenyl)-5-[[(2-phenoxyacetyl)amino]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-(2-methoxyphenyl)-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 99667104) is ethyl 2-[[(2R)-2-[[4-(2-methoxyphenyl)-5-[[(2-phenoxyacetyl)amino]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-(2-methoxyphenyl)-5-[[(2-phenoxyacetyl)amino]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-(2-methoxyphenyl)-5-[[(2-phenoxyacetyl)amino]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)COc3ccccc3)n2-c2ccccc2OC)sc2c1CCC2.

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

The InChIKey is RCUCNEOHAGRSLG-LJQANCHMSA-N. The full InChI is InChI=1S/C31H33N5O6S2/c1-4-41-30(39)27-21-13-10-16-24(21)44-29(27)33-28(38)19(2)43-31-35-34-25(36(31)22-14-8-9-15-23(22)40-3)17-32-26(37)18-42-20-11-6-5-7-12-20/h5-9,11-12,14-15,19H,4,10,13,16-18H2,1-3H3,(H,32,37)(H,33,38)/t19-/m1/s1.

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

ethyl 2-[[(2R)-2-[[4-(2-methoxyphenyl)-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 635.77 g/mol, XLogP of 4.82, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(2R)-2-[[4-(2-methoxyphenyl)-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 99667104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).