4-[[(E)-4-[3-(3,4-dichloroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-propylamino]-N,N-dimethylbutanamide

C28H34Cl2N6O2S — CID 70915435

IUPAC4-[[(E)-4-[3-(3,4-dichloroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-propylamino]-N,N-dimethylbutanamide
SMILESCCCN(C/C=C/C(=O)N1CCc2c(sc3ncnc(Nc4ccc(Cl)c(Cl)c4)c23)C1)CCCC(=O)N(C)C
InChIInChI=1S/C28H34Cl2N6O2S/c1-4-12-35(13-5-7-24(37)34(2)3)14-6-8-25(38)36-15-11-20-23(17-36)39-28-26(20)27(31-18-32-28)33-19-9-10-21(29)22(30)16-19/h6,8-10,16,18H,4-5,7,11-15,17H2,1-3H3,(H,31,32,33)/b8-6+
InChIKeyZWKOZUZVAZYUNK-SOFGYWHQSA-N
MW589.59 g/mol
LogP5.76
Rot. Bonds11

About 4-[[(E)-4-[3-(3,4-dichloroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-propylamino]-N,N-dimethylbutanamide

4-[[(E)-4-[3-(3,4-dichloroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-propylamino]-N,N-dimethylbutanamide (PubChem CID 70915435) has the molecular formula C28H34Cl2N6O2S and a molecular weight of 589.59 g/mol. Its IUPAC name is 4-[[(E)-4-[3-(3,4-dichloroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-propylamino]-N,N-dimethylbutanamide.

Molecular Properties

Compound Name4-[[(E)-4-[3-(3,4-dichloroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-propylamino]-N,N-dimethylbutanamide
PubChem CID70915435
Molecular FormulaC28H34Cl2N6O2S
Molecular Weight589.59 g/mol
Exact Mass588.18
IUPAC Name4-[[(E)-4-[3-(3,4-dichloroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-propylamino]-N,N-dimethylbutanamide
SMILESCCCN(C/C=C/C(=O)N1CCc2c(sc3ncnc(Nc4ccc(Cl)c(Cl)c4)c23)C1)CCCC(=O)N(C)C
InChIInChI=1S/C28H34Cl2N6O2S/c1-4-12-35(13-5-7-24(37)34(2)3)14-6-8-25(38)36-15-11-20-23(17-36)39-28-26(20)27(31-18-32-28)33-19-9-10-21(29)22(30)16-19/h6,8-10,16,18H,4-5,7,11-15,17H2,1-3H3,(H,31,32,33)/b8-6+
InChIKeyZWKOZUZVAZYUNK-SOFGYWHQSA-N
XLogP5.76
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.59
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[(E)-4-[3-(3,4-dichloroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-propylamino]-N,N-dimethylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-4-[3-(3,4-dichloroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-propylamino]-N,N-dimethylbutanamide?
The IUPAC name of 4-[[(E)-4-[3-(3,4-dichloroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-propylamino]-N,N-dimethylbutanamide (CID 70915435) is 4-[[(E)-4-[3-(3,4-dichloroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-propylamino]-N,N-dimethylbutanamide.
What is the SMILES notation for 4-[[(E)-4-[3-(3,4-dichloroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-propylamino]-N,N-dimethylbutanamide?
The canonical SMILES for 4-[[(E)-4-[3-(3,4-dichloroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-propylamino]-N,N-dimethylbutanamide is CCCN(C/C=C/C(=O)N1CCc2c(sc3ncnc(Nc4ccc(Cl)c(Cl)c4)c23)C1)CCCC(=O)N(C)C.
What is the InChIKey of 4-[[(E)-4-[3-(3,4-dichloroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-propylamino]-N,N-dimethylbutanamide?
The InChIKey is ZWKOZUZVAZYUNK-SOFGYWHQSA-N. The full InChI is InChI=1S/C28H34Cl2N6O2S/c1-4-12-35(13-5-7-24(37)34(2)3)14-6-8-25(38)36-15-11-20-23(17-36)39-28-26(20)27(31-18-32-28)33-19-9-10-21(29)22(30)16-19/h6,8-10,16,18H,4-5,7,11-15,17H2,1-3H3,(H,31,32,33)/b8-6+.
What are the key properties of 4-[[(E)-4-[3-(3,4-dichloroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-propylamino]-N,N-dimethylbutanamide?
4-[[(E)-4-[3-(3,4-dichloroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-propylamino]-N,N-dimethylbutanamide has a molecular weight of 589.59 g/mol, XLogP of 5.76, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-4-[3-(3,4-dichloroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-propylamino]-N,N-dimethylbutanamide is sourced from PubChem (CID 70915435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).