[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate

C18H13ClN4O3S — CID 8951386

About [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate

[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate (PubChem CID 8951386) has the molecular formula C18H13ClN4O3S and a molecular weight of 400.85 g/mol. Its IUPAC name is [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
• PubChem CID: 8951386
• Molecular Formula: C18H13ClN4O3S
• Molecular Weight: 400.85 g/mol
• Exact Mass: 400.04
• IUPAC Name: [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
• SMILES: C[C@H](OC(=O)/C=C/c1c(Cl)nc2ccccn12)C(=O)Nc1sccc1C#N
• InChI: InChI=1S/C18H13ClN4O3S/c1-11(17(25)22-18-12(10-20)7-9-27-18)26-15(24)6-5-13-16(19)21-14-4-2-3-8-23(13)14/h2-9,11H,1H3,(H,22,25)/b6-5+/t11-/m0/s1
• InChIKey: IYDRVQSWVDJNMP-QRGHLMKCSA-N
• XLogP: 3.50
• TPSA: 96.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.85
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate?

The IUPAC name of [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate (CID 8951386) is [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate.

What is the SMILES notation for [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate?

The canonical SMILES for [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate is C[C@H](OC(=O)/C=C/c1c(Cl)nc2ccccn12)C(=O)Nc1sccc1C#N.

What is the InChIKey of [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate?

The InChIKey is IYDRVQSWVDJNMP-QRGHLMKCSA-N. The full InChI is InChI=1S/C18H13ClN4O3S/c1-11(17(25)22-18-12(10-20)7-9-27-18)26-15(24)6-5-13-16(19)21-14-4-2-3-8-23(13)14/h2-9,11H,1H3,(H,22,25)/b6-5+/t11-/m0/s1.

What are the key properties of [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate?

[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate has a molecular weight of 400.85 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate is sourced from PubChem (CID 8951386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).