(Z)-N-ethyl-2-[[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]methylsulfanyl]-3-(methylideneamino)-3-phenylprop-2-enamide

C27H26N6O2S — CID 135128026

About (Z)-N-ethyl-2-[[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]methylsulfanyl]-3-(methylideneamino)-3-phenylprop-2-enamide

(Z)-N-ethyl-2-[[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]methylsulfanyl]-3-(methylideneamino)-3-phenylprop-2-enamide (PubChem CID 135128026) has the molecular formula C27H26N6O2S and a molecular weight of 498.61 g/mol. Its IUPAC name is (Z)-N-ethyl-2-[[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]methylsulfanyl]-3-(methylideneamino)-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-ethyl-2-[[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]methylsulfanyl]-3-(methylideneamino)-3-phenylprop-2-enamide
• PubChem CID: 135128026
• Molecular Formula: C27H26N6O2S
• Molecular Weight: 498.61 g/mol
• Exact Mass: 498.18
• IUPAC Name: (Z)-N-ethyl-2-[[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]methylsulfanyl]-3-(methylideneamino)-3-phenylprop-2-enamide
• SMILES: C=N/C(=C(\SCNc1nc(-c2cccnc2)nc2ccc(OC)cc12)C(=O)NCC)c1ccccc1
• InChI: InChI=1S/C27H26N6O2S/c1-4-30-27(34)24(23(28-2)18-9-6-5-7-10-18)36-17-31-26-21-15-20(35-3)12-13-22(21)32-25(33-26)19-11-8-14-29-16-19/h5-16H,2,4,17H2,1,3H3,(H,30,34)(H,31,32,33)/b24-23-
• InChIKey: WRNAHRLUAUGIKA-VHXPQNKSSA-N
• XLogP: 5.01
• TPSA: 101.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.61
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-ethyl-2-[[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]methylsulfanyl]-3-(methylideneamino)-3-phenylprop-2-enamide?

The IUPAC name of (Z)-N-ethyl-2-[[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]methylsulfanyl]-3-(methylideneamino)-3-phenylprop-2-enamide (CID 135128026) is (Z)-N-ethyl-2-[[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]methylsulfanyl]-3-(methylideneamino)-3-phenylprop-2-enamide.

What is the SMILES notation for (Z)-N-ethyl-2-[[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]methylsulfanyl]-3-(methylideneamino)-3-phenylprop-2-enamide?

The canonical SMILES for (Z)-N-ethyl-2-[[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]methylsulfanyl]-3-(methylideneamino)-3-phenylprop-2-enamide is C=N/C(=C(\SCNc1nc(-c2cccnc2)nc2ccc(OC)cc12)C(=O)NCC)c1ccccc1.

What is the InChIKey of (Z)-N-ethyl-2-[[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]methylsulfanyl]-3-(methylideneamino)-3-phenylprop-2-enamide?

The InChIKey is WRNAHRLUAUGIKA-VHXPQNKSSA-N. The full InChI is InChI=1S/C27H26N6O2S/c1-4-30-27(34)24(23(28-2)18-9-6-5-7-10-18)36-17-31-26-21-15-20(35-3)12-13-22(21)32-25(33-26)19-11-8-14-29-16-19/h5-16H,2,4,17H2,1,3H3,(H,30,34)(H,31,32,33)/b24-23-.

What are the key properties of (Z)-N-ethyl-2-[[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]methylsulfanyl]-3-(methylideneamino)-3-phenylprop-2-enamide?

(Z)-N-ethyl-2-[[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]methylsulfanyl]-3-(methylideneamino)-3-phenylprop-2-enamide has a molecular weight of 498.61 g/mol, XLogP of 5.01, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-ethyl-2-[[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]methylsulfanyl]-3-(methylideneamino)-3-phenylprop-2-enamide is sourced from PubChem (CID 135128026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).