2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-3-(2-hydroxypropan-2-yloxy)propanoate

C31H29ClN6O5S2 — CID 143752836

About 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-3-(2-hydroxypropan-2-yloxy)propanoate

2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-3-(2-hydroxypropan-2-yloxy)propanoate (PubChem CID 143752836) has the molecular formula C31H29ClN6O5S2 and a molecular weight of 665.20 g/mol. Its IUPAC name is 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-3-(2-hydroxypropan-2-yloxy)propanoate.

Molecular Properties

• Compound Name: 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-3-(2-hydroxypropan-2-yloxy)propanoate
• PubChem CID: 143752836
• Molecular Formula: C31H29ClN6O5S2
• Molecular Weight: 665.20 g/mol
• Exact Mass: 664.13
• IUPAC Name: 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-3-(2-hydroxypropan-2-yloxy)propanoate
• SMILES: CC(C)(O)OC[C@H](N)C(=O)OCCOc1ccc(-c2c(C#N)c(N)nc(SCc3csc(-c4ccc(Cl)cc4)n3)c2C#N)cc1
• InChI: InChI=1S/C31H29ClN6O5S2/c1-31(2,40)43-15-25(35)30(39)42-12-11-41-22-9-5-18(6-10-22)26-23(13-33)27(36)38-29(24(26)14-34)45-17-21-16-44-28(37-21)19-3-7-20(32)8-4-19/h3-10,16,25,40H,11-12,15,17,35H2,1-2H3,(H2,36,38)/t25-/m0/s1
• InChIKey: KDMCEHTZLIXVKY-VWLOTQADSA-N
• XLogP: 5.14
• TPSA: 190.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	665.20
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-3-(2-hydroxypropan-2-yloxy)propanoate?

The IUPAC name of 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-3-(2-hydroxypropan-2-yloxy)propanoate (CID 143752836) is 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-3-(2-hydroxypropan-2-yloxy)propanoate.

What is the SMILES notation for 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-3-(2-hydroxypropan-2-yloxy)propanoate?

The canonical SMILES for 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-3-(2-hydroxypropan-2-yloxy)propanoate is CC(C)(O)OC[C@H](N)C(=O)OCCOc1ccc(-c2c(C#N)c(N)nc(SCc3csc(-c4ccc(Cl)cc4)n3)c2C#N)cc1.

What is the InChIKey of 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-3-(2-hydroxypropan-2-yloxy)propanoate?

The InChIKey is KDMCEHTZLIXVKY-VWLOTQADSA-N. The full InChI is InChI=1S/C31H29ClN6O5S2/c1-31(2,40)43-15-25(35)30(39)42-12-11-41-22-9-5-18(6-10-22)26-23(13-33)27(36)38-29(24(26)14-34)45-17-21-16-44-28(37-21)19-3-7-20(32)8-4-19/h3-10,16,25,40H,11-12,15,17,35H2,1-2H3,(H2,36,38)/t25-/m0/s1.

What are the key properties of 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-3-(2-hydroxypropan-2-yloxy)propanoate?

2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-3-(2-hydroxypropan-2-yloxy)propanoate has a molecular weight of 665.20 g/mol, XLogP of 5.14, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-3-(2-hydroxypropan-2-yloxy)propanoate is sourced from PubChem (CID 143752836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).