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

C32H35N5O6S2 — CID 99666808

About ethyl 2-[[(2R)-2-[[4-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-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 99666808) has the molecular formula C32H35N5O6S2 and a molecular weight of 649.80 g/mol. Its IUPAC name is ethyl 2-[[(2R)-2-[[4-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-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: 99666808
• Molecular Formula: C32H35N5O6S2
• Molecular Weight: 649.80 g/mol
• Exact Mass: 649.20
• IUPAC Name: ethyl 2-[[(2R)-2-[[4-(4-ethoxyphenyl)-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-c2ccc(OCC)cc2)sc2c1CCC2
• InChI: InChI=1S/C32H35N5O6S2/c1-4-41-23-16-14-21(15-17-23)37-26(18-33-27(38)19-43-22-10-7-6-8-11-22)35-36-32(37)44-20(3)29(39)34-30-28(31(40)42-5-2)24-12-9-13-25(24)45-30/h6-8,10-11,14-17,20H,4-5,9,12-13,18-19H2,1-3H3,(H,33,38)(H,34,39)/t20-/m1/s1
• InChIKey: XKROWWCHXFJSPJ-HXUWFJFHSA-N
• XLogP: 5.21
• TPSA: 133.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	649.80
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2R)-2-[[4-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 99666808) is ethyl 2-[[(2R)-2-[[4-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-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-c2ccc(OCC)cc2)sc2c1CCC2.

What is the InChIKey of ethyl 2-[[(2R)-2-[[4-(4-ethoxyphenyl)-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 XKROWWCHXFJSPJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C32H35N5O6S2/c1-4-41-23-16-14-21(15-17-23)37-26(18-33-27(38)19-43-22-10-7-6-8-11-22)35-36-32(37)44-20(3)29(39)34-30-28(31(40)42-5-2)24-12-9-13-25(24)45-30/h6-8,10-11,14-17,20H,4-5,9,12-13,18-19H2,1-3H3,(H,33,38)(H,34,39)/t20-/m1/s1.

What are the key properties of ethyl 2-[[(2R)-2-[[4-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-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 649.80 g/mol, XLogP of 5.21, 14 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-(4-ethoxyphenyl)-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 99666808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).