[1]benzofuro[2,3-d]pyrimidine;[1]benzothiolo[2,3-b]pyridine;[1]benzothiolo[2,3-d]pyrimidine;2-methyl-4-phenylbenzo[h]quinazoline;2-methyl-4-phenylquinazoline;2-methyl-3-phenylquinoxaline

C80H57N11OS2 — CID 167711959

IUPAC[1]benzofuro[2,3-d]pyrimidine;[1]benzothiolo[2,3-b]pyridine;[1]benzothiolo[2,3-d]pyrimidine;2-methyl-4-phenylbenzo[h]quinazoline;2-methyl-4-phenylquinazoline;2-methyl-3-phenylquinoxaline
SMILESCc1nc(-c2ccccc2)c2ccc3ccccc3c2n1.Cc1nc(-c2ccccc2)c2ccccc2n1.Cc1nc2ccccc2nc1-c1ccccc1.c1ccc2c(c1)oc1ncncc12.c1ccc2c(c1)sc1ncccc12.c1ccc2c(c1)sc1ncncc12
InChIInChI=1S/C19H14N2.2C15H12N2.C11H7NS.C10H6N2O.C10H6N2S/c1-13-20-18(15-8-3-2-4-9-15)17-12-11-14-7-5-6-10-16(14)19(17)21-13;1-11-16-14-10-6-5-9-13(14)15(17-11)12-7-3-2-4-8-12;1-11-15(12-7-3-2-4-8-12)17-14-10-6-5-9-13(14)16-11;1-2-6-10-8(4-1)9-5-3-7-12-11(9)13-10;2*1-2-4-9-7(3-1)8-5-11-6-12-10(8)13-9/h2-12H,1H3;2*2-10H,1H3;1-7H;2*1-6H
InChIKeyZYXHFFLPUSWUPP-UHFFFAOYSA-N
MW1252.55 g/mol
LogP20.64
Rot. Bonds3

About [1]benzofuro[2,3-d]pyrimidine;[1]benzothiolo[2,3-b]pyridine;[1]benzothiolo[2,3-d]pyrimidine;2-methyl-4-phenylbenzo[h]quinazoline;2-methyl-4-phenylquinazoline;2-methyl-3-phenylquinoxaline

[1]benzofuro[2,3-d]pyrimidine;[1]benzothiolo[2,3-b]pyridine;[1]benzothiolo[2,3-d]pyrimidine;2-methyl-4-phenylbenzo[h]quinazoline;2-methyl-4-phenylquinazoline;2-methyl-3-phenylquinoxaline (PubChem CID 167711959) has the molecular formula C80H57N11OS2 and a molecular weight of 1252.55 g/mol. Its IUPAC name is [1]benzofuro[2,3-d]pyrimidine;[1]benzothiolo[2,3-b]pyridine;[1]benzothiolo[2,3-d]pyrimidine;2-methyl-4-phenylbenzo[h]quinazoline;2-methyl-4-phenylquinazoline;2-methyl-3-phenylquinoxaline.

Molecular Properties

Compound Name[1]benzofuro[2,3-d]pyrimidine;[1]benzothiolo[2,3-b]pyridine;[1]benzothiolo[2,3-d]pyrimidine;2-methyl-4-phenylbenzo[h]quinazoline;2-methyl-4-phenylquinazoline;2-methyl-3-phenylquinoxaline
PubChem CID167711959
Molecular FormulaC80H57N11OS2
Molecular Weight1252.55 g/mol
Exact Mass1251.42
IUPAC Name[1]benzofuro[2,3-d]pyrimidine;[1]benzothiolo[2,3-b]pyridine;[1]benzothiolo[2,3-d]pyrimidine;2-methyl-4-phenylbenzo[h]quinazoline;2-methyl-4-phenylquinazoline;2-methyl-3-phenylquinoxaline
SMILESCc1nc(-c2ccccc2)c2ccc3ccccc3c2n1.Cc1nc(-c2ccccc2)c2ccccc2n1.Cc1nc2ccccc2nc1-c1ccccc1.c1ccc2c(c1)oc1ncncc12.c1ccc2c(c1)sc1ncccc12.c1ccc2c(c1)sc1ncncc12
InChIInChI=1S/C19H14N2.2C15H12N2.C11H7NS.C10H6N2O.C10H6N2S/c1-13-20-18(15-8-3-2-4-9-15)17-12-11-14-7-5-6-10-16(14)19(17)21-13;1-11-16-14-10-6-5-9-13(14)15(17-11)12-7-3-2-4-8-12;1-11-15(12-7-3-2-4-8-12)17-14-10-6-5-9-13(14)16-11;1-2-6-10-8(4-1)9-5-3-7-12-11(9)13-10;2*1-2-4-9-7(3-1)8-5-11-6-12-10(8)13-9/h2-12H,1H3;2*2-10H,1H3;1-7H;2*1-6H
InChIKeyZYXHFFLPUSWUPP-UHFFFAOYSA-N
XLogP20.64
TPSA154.93 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds3
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001252.55
LogP ≤ 520.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze [1]benzofuro[2,3-d]pyrimidine;[1]benzothiolo[2,3-b]pyridine;[1]benzothiolo[2,3-d]pyrimidine;2-methyl-4-phenylbenzo[h]quinazoline;2-methyl-4-phenylquinazoline;2-methyl-3-phenylquinoxaline with MolForge

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Related Compounds

benzo[f]quinoxaline;ethane;5H-indeno[1,2-d]pyrimidine;2-methyl-4-phenylquinazoline;4-methyl-2-phenylquinazoline;2-methyl-3-phenylquinoxaline;phenanthro[9,10-b]pyrazine;phenanthro[9,10-b]pyridine;phenanthro[9,10-d]pyrimidine
CID 161221343
[1]benzothiolo[2,3-d]pyrimidine
CID 23330410
3-naphtho[1,2-b][1]benzofuran-2-yl-1-phenylbenzo[f]quinazoline;2-naphtho[1,2-b][1]benzofuran-2-yl-4-phenylbenzo[h]quinazoline;2-naphtho[1,2-b][1]benzofuran-2-yl-4-phenylquinazoline;3-naphtho[1,2-b][1]benzothiol-2-yl-1-phenylbenzo[f]quinazoline;2-naphtho[1,2-b][1]benzothiol-2-yl-4-phenylbenzo[h]quinazoline;2-naphtho[1,2-b][1]benzothiol-2-yl-4-phenylquinazoline
CID 158768602
[1]benzofuro[2,3-b]pyridine;bis([1]benzofuro[3,2-b]pyridine);bis([1]benzofuro[2,3-c]pyridine);bis([1]benzofuro[3,2-c]pyridine);[1]benzofuro[3,2-d]pyrimidine;bis([1]benzothiolo[2,3-b]pyridine);[1]benzothiolo[3,2-b]pyridine;bis([1]benzothiolo[2,3-c]pyridine);bis([1]benzothiolo[3,2-c]pyridine);[1]benzothiolo[3,2-d]pyrimidine;ethane;toluene
CID 161248492
dibenzofuran;dibenzothiophene;2,6-diphenylpyridine;ethane;isoquinoline;5-methyl-1,10-phenanthroline;1,10-phenanthroline;quinoline
CID 162161049
[1]benzothiolo[2,3-b]pyridine;methane;8-oxa-3,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;tris(8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 158641020
3-naphtho[2,3-b][1]benzofuran-9-yl-2-phenylbenzo[f]quinoxaline;2-naphtho[2,3-b][1]benzofuran-9-yl-3-phenylquinoxaline;2-naphtho[2,3-b][1]benzothiol-9-yl-3-phenylbenzo[f]quinoxaline
CID 162229273
2-naphtho[2,1-b][1]benzofuran-2-yl-4-phenylbenzo[h]quinazoline;2-naphtho[2,1-b][1]benzofuran-2-yl-4-phenylquinazoline;3-naphtho[2,1-b][1]benzothiol-2-yl-1-phenylbenzo[f]quinazoline;2-naphtho[2,1-b][1]benzothiol-2-yl-4-phenylbenzo[h]quinazoline
CID 165009597
13-(4-phenylbenzo[h]quinazolin-2-yl)-[1]benzothiolo[3,2-c]phenanthridine
CID 126701910
7-(4-dibenzofuran-2-ylphenyl)benzo[k][1,8]phenanthroline
CID 122471874
7-(4-dibenzofuran-4-ylphenyl)benzo[k][1,8]phenanthroline
CID 122471900
4-dibenzofuran-2-yl-2-methylquinazoline;4-dibenzothiophen-2-yl-2-methylquinazoline;2-methyldibenzofuran;4-methyldibenzofuran;2-methyldibenzothiophene;4-methyldibenzothiophene;2-methyl-4,6-dipyridin-2-yl-1,3,5-triazine;2-methyl-4,6-dipyridin-3-yl-1,3,5-triazine;2-methyl-4,6-dipyridin-4-yl-1,3,5-triazine;8-methylnaphtho[2,1-b][1]benzofuran;10-methylnaphtho[2,1-b][1]benzofuran;8-methylnaphtho[2,1-b][1]benzothiole;10-methylnaphtho[2,1-b][1]benzothiole
CID 161081610

Frequently Asked Questions

What is the IUPAC name of [1]benzofuro[2,3-d]pyrimidine;[1]benzothiolo[2,3-b]pyridine;[1]benzothiolo[2,3-d]pyrimidine;2-methyl-4-phenylbenzo[h]quinazoline;2-methyl-4-phenylquinazoline;2-methyl-3-phenylquinoxaline?
The IUPAC name of [1]benzofuro[2,3-d]pyrimidine;[1]benzothiolo[2,3-b]pyridine;[1]benzothiolo[2,3-d]pyrimidine;2-methyl-4-phenylbenzo[h]quinazoline;2-methyl-4-phenylquinazoline;2-methyl-3-phenylquinoxaline (CID 167711959) is [1]benzofuro[2,3-d]pyrimidine;[1]benzothiolo[2,3-b]pyridine;[1]benzothiolo[2,3-d]pyrimidine;2-methyl-4-phenylbenzo[h]quinazoline;2-methyl-4-phenylquinazoline;2-methyl-3-phenylquinoxaline.
What is the SMILES notation for [1]benzofuro[2,3-d]pyrimidine;[1]benzothiolo[2,3-b]pyridine;[1]benzothiolo[2,3-d]pyrimidine;2-methyl-4-phenylbenzo[h]quinazoline;2-methyl-4-phenylquinazoline;2-methyl-3-phenylquinoxaline?
The canonical SMILES for [1]benzofuro[2,3-d]pyrimidine;[1]benzothiolo[2,3-b]pyridine;[1]benzothiolo[2,3-d]pyrimidine;2-methyl-4-phenylbenzo[h]quinazoline;2-methyl-4-phenylquinazoline;2-methyl-3-phenylquinoxaline is Cc1nc(-c2ccccc2)c2ccc3ccccc3c2n1.Cc1nc(-c2ccccc2)c2ccccc2n1.Cc1nc2ccccc2nc1-c1ccccc1.c1ccc2c(c1)oc1ncncc12.c1ccc2c(c1)sc1ncccc12.c1ccc2c(c1)sc1ncncc12.
What is the InChIKey of [1]benzofuro[2,3-d]pyrimidine;[1]benzothiolo[2,3-b]pyridine;[1]benzothiolo[2,3-d]pyrimidine;2-methyl-4-phenylbenzo[h]quinazoline;2-methyl-4-phenylquinazoline;2-methyl-3-phenylquinoxaline?
The InChIKey is ZYXHFFLPUSWUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2.2C15H12N2.C11H7NS.C10H6N2O.C10H6N2S/c1-13-20-18(15-8-3-2-4-9-15)17-12-11-14-7-5-6-10-16(14)19(17)21-13;1-11-16-14-10-6-5-9-13(14)15(17-11)12-7-3-2-4-8-12;1-11-15(12-7-3-2-4-8-12)17-14-10-6-5-9-13(14)16-11;1-2-6-10-8(4-1)9-5-3-7-12-11(9)13-10;2*1-2-4-9-7(3-1)8-5-11-6-12-10(8)13-9/h2-12H,1H3;2*2-10H,1H3;1-7H;2*1-6H.
What are the key properties of [1]benzofuro[2,3-d]pyrimidine;[1]benzothiolo[2,3-b]pyridine;[1]benzothiolo[2,3-d]pyrimidine;2-methyl-4-phenylbenzo[h]quinazoline;2-methyl-4-phenylquinazoline;2-methyl-3-phenylquinoxaline?
[1]benzofuro[2,3-d]pyrimidine;[1]benzothiolo[2,3-b]pyridine;[1]benzothiolo[2,3-d]pyrimidine;2-methyl-4-phenylbenzo[h]quinazoline;2-methyl-4-phenylquinazoline;2-methyl-3-phenylquinoxaline has a molecular weight of 1252.55 g/mol, XLogP of 20.64, 3 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [1]benzofuro[2,3-d]pyrimidine;[1]benzothiolo[2,3-b]pyridine;[1]benzothiolo[2,3-d]pyrimidine;2-methyl-4-phenylbenzo[h]quinazoline;2-methyl-4-phenylquinazoline;2-methyl-3-phenylquinoxaline is sourced from PubChem (CID 167711959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).