(E)-1-[3-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-5-[ethyl(methyl)amino]pent-2-en-1-one

C29H31ClN6O2S — CID 59587003

About (E)-1-[3-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-5-[ethyl(methyl)amino]pent-2-en-1-one

(E)-1-[3-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-5-[ethyl(methyl)amino]pent-2-en-1-one (PubChem CID 59587003) has the molecular formula C29H31ClN6O2S and a molecular weight of 563.13 g/mol. Its IUPAC name is (E)-1-[3-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-5-[ethyl(methyl)amino]pent-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[3-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-5-[ethyl(methyl)amino]pent-2-en-1-one
• PubChem CID: 59587003
• Molecular Formula: C29H31ClN6O2S
• Molecular Weight: 563.13 g/mol
• Exact Mass: 562.19
• IUPAC Name: (E)-1-[3-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-5-[ethyl(methyl)amino]pent-2-en-1-one
• SMILES: CCN(C)CC/C=C/C(=O)N1CCc2c(sc3ncnc(Nc4ccc(OCc5cccnc5)c(Cl)c4)c23)C1
• InChI: InChI=1S/C29H31ClN6O2S/c1-3-35(2)13-5-4-8-26(37)36-14-11-22-25(17-36)39-29-27(22)28(32-19-33-29)34-21-9-10-24(23(30)15-21)38-18-20-7-6-12-31-16-20/h4,6-10,12,15-16,19H,3,5,11,13-14,17-18H2,1-2H3,(H,32,33,34)/b8-4+
• InChIKey: UEEGYYLVWXBFOP-XBXARRHUSA-N
• XLogP: 5.84
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.13
LogP ≤ 5	5.84
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-3-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-5-[ethyl(methyl)amino]pent-2-en-1-one?

The IUPAC name of (E)-1-[3-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-5-[ethyl(methyl)amino]pent-2-en-1-one (CID 59587003) is (E)-1-[3-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-5-[ethyl(methyl)amino]pent-2-en-1-one.

What is the SMILES notation for (E)-1-[3-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-5-[ethyl(methyl)amino]pent-2-en-1-one?

The canonical SMILES for (E)-1-[3-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-5-[ethyl(methyl)amino]pent-2-en-1-one is CCN(C)CC/C=C/C(=O)N1CCc2c(sc3ncnc(Nc4ccc(OCc5cccnc5)c(Cl)c4)c23)C1.

What is the InChIKey of (E)-1-[3-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-5-[ethyl(methyl)amino]pent-2-en-1-one?

The InChIKey is UEEGYYLVWXBFOP-XBXARRHUSA-N. The full InChI is InChI=1S/C29H31ClN6O2S/c1-3-35(2)13-5-4-8-26(37)36-14-11-22-25(17-36)39-29-27(22)28(32-19-33-29)34-21-9-10-24(23(30)15-21)38-18-20-7-6-12-31-16-20/h4,6-10,12,15-16,19H,3,5,11,13-14,17-18H2,1-2H3,(H,32,33,34)/b8-4+.

What are the key properties of (E)-1-[3-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-5-[ethyl(methyl)amino]pent-2-en-1-one?

(E)-1-[3-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-5-[ethyl(methyl)amino]pent-2-en-1-one has a molecular weight of 563.13 g/mol, XLogP of 5.84, 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-3-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-5-[ethyl(methyl)amino]pent-2-en-1-one is sourced from PubChem (CID 59587003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).