8-(4-bromophenyl)-3,10-dioxo-5-thia-2-azatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),6,11,13,15-pentaene-7-carbonitrile

C21H11BrN2O2S — CID 139233724

IUPAC8-(4-bromophenyl)-3,10-dioxo-5-thia-2-azatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),6,11,13,15-pentaene-7-carbonitrile
SMILESN#CC1=C2SCC(=O)N2C2=C(C(=O)c3ccccc32)C1c1ccc(Br)cc1
InChIInChI=1S/C21H11BrN2O2S/c22-12-7-5-11(6-8-12)17-15(9-23)21-24(16(25)10-27-21)19-13-3-1-2-4-14(13)20(26)18(17)19/h1-8,17H,10H2
InChIKeyGDOUEBWNAORQSQ-UHFFFAOYSA-N
MW435.30 g/mol
LogP4.46
Rot. Bonds1

About 8-(4-bromophenyl)-3,10-dioxo-5-thia-2-azatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),6,11,13,15-pentaene-7-carbonitrile

8-(4-bromophenyl)-3,10-dioxo-5-thia-2-azatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),6,11,13,15-pentaene-7-carbonitrile (PubChem CID 139233724) has the molecular formula C21H11BrN2O2S and a molecular weight of 435.30 g/mol. Its IUPAC name is 8-(4-bromophenyl)-3,10-dioxo-5-thia-2-azatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),6,11,13,15-pentaene-7-carbonitrile.

Molecular Properties

Compound Name8-(4-bromophenyl)-3,10-dioxo-5-thia-2-azatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),6,11,13,15-pentaene-7-carbonitrile
PubChem CID139233724
Molecular FormulaC21H11BrN2O2S
Molecular Weight435.30 g/mol
Exact Mass433.97
IUPAC Name8-(4-bromophenyl)-3,10-dioxo-5-thia-2-azatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),6,11,13,15-pentaene-7-carbonitrile
SMILESN#CC1=C2SCC(=O)N2C2=C(C(=O)c3ccccc32)C1c1ccc(Br)cc1
InChIInChI=1S/C21H11BrN2O2S/c22-12-7-5-11(6-8-12)17-15(9-23)21-24(16(25)10-27-21)19-13-3-1-2-4-14(13)20(26)18(17)19/h1-8,17H,10H2
InChIKeyGDOUEBWNAORQSQ-UHFFFAOYSA-N
XLogP4.46
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.30
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-(4-bromophenyl)-3,10-dioxo-5-thia-2-azatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),6,11,13,15-pentaene-7-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(4-bromophenyl)-3,10-dioxo-5-thia-2-azatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),6,11,13,15-pentaene-7-carbonitrile?
The IUPAC name of 8-(4-bromophenyl)-3,10-dioxo-5-thia-2-azatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),6,11,13,15-pentaene-7-carbonitrile (CID 139233724) is 8-(4-bromophenyl)-3,10-dioxo-5-thia-2-azatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),6,11,13,15-pentaene-7-carbonitrile.
What is the SMILES notation for 8-(4-bromophenyl)-3,10-dioxo-5-thia-2-azatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),6,11,13,15-pentaene-7-carbonitrile?
The canonical SMILES for 8-(4-bromophenyl)-3,10-dioxo-5-thia-2-azatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),6,11,13,15-pentaene-7-carbonitrile is N#CC1=C2SCC(=O)N2C2=C(C(=O)c3ccccc32)C1c1ccc(Br)cc1.
What is the InChIKey of 8-(4-bromophenyl)-3,10-dioxo-5-thia-2-azatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),6,11,13,15-pentaene-7-carbonitrile?
The InChIKey is GDOUEBWNAORQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11BrN2O2S/c22-12-7-5-11(6-8-12)17-15(9-23)21-24(16(25)10-27-21)19-13-3-1-2-4-14(13)20(26)18(17)19/h1-8,17H,10H2.
What are the key properties of 8-(4-bromophenyl)-3,10-dioxo-5-thia-2-azatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),6,11,13,15-pentaene-7-carbonitrile?
8-(4-bromophenyl)-3,10-dioxo-5-thia-2-azatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),6,11,13,15-pentaene-7-carbonitrile has a molecular weight of 435.30 g/mol, XLogP of 4.46, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-bromophenyl)-3,10-dioxo-5-thia-2-azatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),6,11,13,15-pentaene-7-carbonitrile is sourced from PubChem (CID 139233724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).