(E)-1-[3-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[ethyl(propan-2-yl)amino]but-2-en-1-one

C30H33ClN6O2S — CID 59586955

About (E)-1-[3-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[ethyl(propan-2-yl)amino]but-2-en-1-one

(E)-1-[3-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[ethyl(propan-2-yl)amino]but-2-en-1-one (PubChem CID 59586955) has the molecular formula C30H33ClN6O2S and a molecular weight of 577.15 g/mol. Its IUPAC name is (E)-1-[3-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[ethyl(propan-2-yl)amino]but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[3-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[ethyl(propan-2-yl)amino]but-2-en-1-one
• PubChem CID: 59586955
• Molecular Formula: C30H33ClN6O2S
• Molecular Weight: 577.15 g/mol
• Exact Mass: 576.21
• IUPAC Name: (E)-1-[3-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[ethyl(propan-2-yl)amino]but-2-en-1-one
• SMILES: CCN(C/C=C/C(=O)N1CCc2c(sc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)C1)C(C)C
• InChI: InChI=1S/C30H33ClN6O2S/c1-4-36(20(2)3)14-7-9-27(38)37-15-12-23-26(17-37)40-30-28(23)29(33-19-34-30)35-21-10-11-25(24(31)16-21)39-18-22-8-5-6-13-32-22/h5-11,13,16,19-20H,4,12,14-15,17-18H2,1-3H3,(H,33,34,35)/b9-7+
• InChIKey: OKUKIYUBWHQUQU-VQHVLOKHSA-N
• XLogP: 6.23
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.15
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[ethyl(propan-2-yl)amino]but-2-en-1-one?

The IUPAC name of (E)-1-[3-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[ethyl(propan-2-yl)amino]but-2-en-1-one (CID 59586955) is (E)-1-[3-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[ethyl(propan-2-yl)amino]but-2-en-1-one.

What is the SMILES notation for (E)-1-[3-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[ethyl(propan-2-yl)amino]but-2-en-1-one?

The canonical SMILES for (E)-1-[3-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[ethyl(propan-2-yl)amino]but-2-en-1-one is CCN(C/C=C/C(=O)N1CCc2c(sc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)C1)C(C)C.

What is the InChIKey of (E)-1-[3-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[ethyl(propan-2-yl)amino]but-2-en-1-one?

The InChIKey is OKUKIYUBWHQUQU-VQHVLOKHSA-N. The full InChI is InChI=1S/C30H33ClN6O2S/c1-4-36(20(2)3)14-7-9-27(38)37-15-12-23-26(17-37)40-30-28(23)29(33-19-34-30)35-21-10-11-25(24(31)16-21)39-18-22-8-5-6-13-32-22/h5-11,13,16,19-20H,4,12,14-15,17-18H2,1-3H3,(H,33,34,35)/b9-7+.

What are the key properties of (E)-1-[3-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[ethyl(propan-2-yl)amino]but-2-en-1-one?

(E)-1-[3-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[ethyl(propan-2-yl)amino]but-2-en-1-one has a molecular weight of 577.15 g/mol, XLogP of 6.23, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[3-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[ethyl(propan-2-yl)amino]but-2-en-1-one is sourced from PubChem (CID 59586955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).