(E)-1-[3-(3,4-dichloroanilino)-8-thia-4,6,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-11-yl]-4-(1,4-oxazepan-4-yl)but-2-en-1-one

C25H27Cl2N5O2S — CID 25222663

IUPAC(E)-1-[3-(3,4-dichloroanilino)-8-thia-4,6,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-11-yl]-4-(1,4-oxazepan-4-yl)but-2-en-1-one
SMILESO=C(/C=C/CN1CCCOCC1)N1CCCc2c(sc3ncnc(Nc4ccc(Cl)c(Cl)c4)c23)C1
InChIInChI=1S/C25H27Cl2N5O2S/c26-19-7-6-17(14-20(19)27)30-24-23-18-4-1-10-32(15-21(18)35-25(23)29-16-28-24)22(33)5-2-8-31-9-3-12-34-13-11-31/h2,5-7,14,16H,1,3-4,8-13,15H2,(H,28,29,30)/b5-2+
InChIKeyIXUDUNWMTNELOE-GORDUTHDSA-N
MW532.50 g/mol
LogP5.30
Rot. Bonds5

About (E)-1-[3-(3,4-dichloroanilino)-8-thia-4,6,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-11-yl]-4-(1,4-oxazepan-4-yl)but-2-en-1-one

(E)-1-[3-(3,4-dichloroanilino)-8-thia-4,6,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-11-yl]-4-(1,4-oxazepan-4-yl)but-2-en-1-one (PubChem CID 25222663) has the molecular formula C25H27Cl2N5O2S and a molecular weight of 532.50 g/mol. Its IUPAC name is (E)-1-[3-(3,4-dichloroanilino)-8-thia-4,6,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-11-yl]-4-(1,4-oxazepan-4-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-(3,4-dichloroanilino)-8-thia-4,6,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-11-yl]-4-(1,4-oxazepan-4-yl)but-2-en-1-one
PubChem CID25222663
Molecular FormulaC25H27Cl2N5O2S
Molecular Weight532.50 g/mol
Exact Mass531.13
IUPAC Name(E)-1-[3-(3,4-dichloroanilino)-8-thia-4,6,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-11-yl]-4-(1,4-oxazepan-4-yl)but-2-en-1-one
SMILESO=C(/C=C/CN1CCCOCC1)N1CCCc2c(sc3ncnc(Nc4ccc(Cl)c(Cl)c4)c23)C1
InChIInChI=1S/C25H27Cl2N5O2S/c26-19-7-6-17(14-20(19)27)30-24-23-18-4-1-10-32(15-21(18)35-25(23)29-16-28-24)22(33)5-2-8-31-9-3-12-34-13-11-31/h2,5-7,14,16H,1,3-4,8-13,15H2,(H,28,29,30)/b5-2+
InChIKeyIXUDUNWMTNELOE-GORDUTHDSA-N
XLogP5.30
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.50
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-1-[3-(3,4-dichloroanilino)-8-thia-4,6,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-11-yl]-4-(1,4-oxazepan-4-yl)but-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(3,4-dichloroanilino)-8-thia-4,6,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-11-yl]-4-(1,4-oxazepan-4-yl)but-2-en-1-one?
The IUPAC name of (E)-1-[3-(3,4-dichloroanilino)-8-thia-4,6,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-11-yl]-4-(1,4-oxazepan-4-yl)but-2-en-1-one (CID 25222663) is (E)-1-[3-(3,4-dichloroanilino)-8-thia-4,6,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-11-yl]-4-(1,4-oxazepan-4-yl)but-2-en-1-one.
What is the SMILES notation for (E)-1-[3-(3,4-dichloroanilino)-8-thia-4,6,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-11-yl]-4-(1,4-oxazepan-4-yl)but-2-en-1-one?
The canonical SMILES for (E)-1-[3-(3,4-dichloroanilino)-8-thia-4,6,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-11-yl]-4-(1,4-oxazepan-4-yl)but-2-en-1-one is O=C(/C=C/CN1CCCOCC1)N1CCCc2c(sc3ncnc(Nc4ccc(Cl)c(Cl)c4)c23)C1.
What is the InChIKey of (E)-1-[3-(3,4-dichloroanilino)-8-thia-4,6,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-11-yl]-4-(1,4-oxazepan-4-yl)but-2-en-1-one?
The InChIKey is IXUDUNWMTNELOE-GORDUTHDSA-N. The full InChI is InChI=1S/C25H27Cl2N5O2S/c26-19-7-6-17(14-20(19)27)30-24-23-18-4-1-10-32(15-21(18)35-25(23)29-16-28-24)22(33)5-2-8-31-9-3-12-34-13-11-31/h2,5-7,14,16H,1,3-4,8-13,15H2,(H,28,29,30)/b5-2+.
What are the key properties of (E)-1-[3-(3,4-dichloroanilino)-8-thia-4,6,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-11-yl]-4-(1,4-oxazepan-4-yl)but-2-en-1-one?
(E)-1-[3-(3,4-dichloroanilino)-8-thia-4,6,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-11-yl]-4-(1,4-oxazepan-4-yl)but-2-en-1-one has a molecular weight of 532.50 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(3,4-dichloroanilino)-8-thia-4,6,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-11-yl]-4-(1,4-oxazepan-4-yl)but-2-en-1-one is sourced from PubChem (CID 25222663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).