[2-(4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaen-11-yl)thiophen-3-yl]boronic acid

C17H14BN3O2S — CID 155562268

IUPAC[2-(4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaen-11-yl)thiophen-3-yl]boronic acid
SMILESOB(O)c1ccsc1-c1nc2ccc3[nH]ncc3c2c2c1CCC2
InChIInChI=1S/C17H14BN3O2S/c22-18(23)12-6-7-24-17(12)16-10-3-1-2-9(10)15-11-8-19-21-13(11)4-5-14(15)20-16/h4-8,22-23H,1-3H2,(H,19,21)
InChIKeyBLLPPGSIIPVMOZ-UHFFFAOYSA-N
MW335.20 g/mol
LogP2.01
Rot. Bonds2

About [2-(4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaen-11-yl)thiophen-3-yl]boronic acid

[2-(4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaen-11-yl)thiophen-3-yl]boronic acid (PubChem CID 155562268) has the molecular formula C17H14BN3O2S and a molecular weight of 335.20 g/mol. Its IUPAC name is [2-(4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaen-11-yl)thiophen-3-yl]boronic acid.

Molecular Properties

Compound Name[2-(4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaen-11-yl)thiophen-3-yl]boronic acid
PubChem CID155562268
Molecular FormulaC17H14BN3O2S
Molecular Weight335.20 g/mol
Exact Mass335.09
IUPAC Name[2-(4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaen-11-yl)thiophen-3-yl]boronic acid
SMILESOB(O)c1ccsc1-c1nc2ccc3[nH]ncc3c2c2c1CCC2
InChIInChI=1S/C17H14BN3O2S/c22-18(23)12-6-7-24-17(12)16-10-3-1-2-9(10)15-11-8-19-21-13(11)4-5-14(15)20-16/h4-8,22-23H,1-3H2,(H,19,21)
InChIKeyBLLPPGSIIPVMOZ-UHFFFAOYSA-N
XLogP2.01
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaen-11-yl)thiophen-3-yl]boronic acid with MolForge

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Related Compounds

[2-ethoxy-3-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]boronic acid
CID 166610816
7-(2H-triazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine
CID 150584799
4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1H-pyrazole-5-carboxamide
CID 155151663
11-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-4,5,10-triazatetracyclo[7.6.0.02,6.012,15]pentadeca-1(9),2(6),3,7,10,12(15)-hexaene
CID 150409843
N'-hydroxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzenecarboximidamide
CID 142445480
2-[N-(2-hydroxyethyl)-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)anilino]ethanol
CID 155151677
2-[4-[5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1H-indol-3-yl]piperazin-1-yl]ethanol
CID 155151651
9-methyl-7-(5-methyl-1H-pyrazol-4-yl)-3,8,10,11-tetrahydroindazolo[5,4-c][2,7]naphthyridine
CID 155619047
N-(2-pyrrolidin-1-ylethyl)-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide
CID 171365058
N-(2-piperidin-1-ylethyl)-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide
CID 165437318
7-(5-methyl-1H-pyrazol-4-yl)-9-propan-2-yl-3,8,10,11-tetrahydroindazolo[5,4-c][2,7]naphthyridine
CID 161468389
N,N-diethyl-3-[5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-2-pyridinyl]propan-1-amine
CID 160632986

Frequently Asked Questions

What is the IUPAC name of [2-(4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaen-11-yl)thiophen-3-yl]boronic acid?
The IUPAC name of [2-(4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaen-11-yl)thiophen-3-yl]boronic acid (CID 155562268) is [2-(4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaen-11-yl)thiophen-3-yl]boronic acid.
What is the SMILES notation for [2-(4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaen-11-yl)thiophen-3-yl]boronic acid?
The canonical SMILES for [2-(4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaen-11-yl)thiophen-3-yl]boronic acid is OB(O)c1ccsc1-c1nc2ccc3[nH]ncc3c2c2c1CCC2.
What is the InChIKey of [2-(4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaen-11-yl)thiophen-3-yl]boronic acid?
The InChIKey is BLLPPGSIIPVMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BN3O2S/c22-18(23)12-6-7-24-17(12)16-10-3-1-2-9(10)15-11-8-19-21-13(11)4-5-14(15)20-16/h4-8,22-23H,1-3H2,(H,19,21).
What are the key properties of [2-(4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaen-11-yl)thiophen-3-yl]boronic acid?
[2-(4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaen-11-yl)thiophen-3-yl]boronic acid has a molecular weight of 335.20 g/mol, XLogP of 2.01, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaen-11-yl)thiophen-3-yl]boronic acid is sourced from PubChem (CID 155562268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).