acridine;1H-imidazole;isoquinoline;1,3-oxazole;phenazine;pyrazine;1H-pyrazole;pyridazine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;thiophene

C80H69N19OS — CID 157082421

IUPACacridine;1H-imidazole;isoquinoline;1,3-oxazole;phenazine;pyrazine;1H-pyrazole;pyridazine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;thiophene
SMILESc1c[nH]cn1.c1cc[nH]c1.c1ccc2cnccc2c1.c1ccc2nc3ccccc3cc2c1.c1ccc2nc3ccccc3nc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccnnc1.c1ccsc1.c1cn[nH]c1.c1cnccn1.c1cncnc1.c1cocn1
InChIInChI=1S/C13H9N.C12H8N2.2C9H7N.C8H6N2.3C4H4N2.C4H5N.C4H4S.2C3H4N2.C3H3NO/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;2*1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1/h1-9H;1-8H;2*1-7H;1-6H;3*1-4H;1-5H;1-4H;2*1-3H,(H,4,5);1-3H
InChIKeyADRYXHVEPIMYSJ-UHFFFAOYSA-N
MW1344.63 g/mol
LogP17.96
Rot. Bonds

About acridine;1H-imidazole;isoquinoline;1,3-oxazole;phenazine;pyrazine;1H-pyrazole;pyridazine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;thiophene

acridine;1H-imidazole;isoquinoline;1,3-oxazole;phenazine;pyrazine;1H-pyrazole;pyridazine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;thiophene (PubChem CID 157082421) has the molecular formula C80H69N19OS and a molecular weight of 1344.63 g/mol. Its IUPAC name is acridine;1H-imidazole;isoquinoline;1,3-oxazole;phenazine;pyrazine;1H-pyrazole;pyridazine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;thiophene.

Molecular Properties

Compound Nameacridine;1H-imidazole;isoquinoline;1,3-oxazole;phenazine;pyrazine;1H-pyrazole;pyridazine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;thiophene
PubChem CID157082421
Molecular FormulaC80H69N19OS
Molecular Weight1344.63 g/mol
Exact Mass1343.57
IUPAC Nameacridine;1H-imidazole;isoquinoline;1,3-oxazole;phenazine;pyrazine;1H-pyrazole;pyridazine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;thiophene
SMILESc1c[nH]cn1.c1cc[nH]c1.c1ccc2cnccc2c1.c1ccc2nc3ccccc3cc2c1.c1ccc2nc3ccccc3nc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccnnc1.c1ccsc1.c1cn[nH]c1.c1cnccn1.c1cncnc1.c1cocn1
InChIInChI=1S/C13H9N.C12H8N2.2C9H7N.C8H6N2.3C4H4N2.C4H5N.C4H4S.2C3H4N2.C3H3NO/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;2*1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1/h1-9H;1-8H;2*1-7H;1-6H;3*1-4H;1-5H;1-4H;2*1-3H,(H,4,5);1-3H
InChIKeyADRYXHVEPIMYSJ-UHFFFAOYSA-N
XLogP17.96
TPSA266.75 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001344.63
LogP ≤ 517.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

cumene;methane;2-methyl-5-propan-2-yl-1,3-thiazole;5-methyl-2-propan-2-yl-1,3-thiazole;2-propan-2-yl-1H-imidazole;bis(2-propan-2-yl-1,3-oxazole);2-propan-2-ylpyrazine;5-propan-2-yl-1H-pyrazole;bis(2-propan-2-ylpyridine);3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-propan-2-yl-1H-pyrrole;5-propan-2-yl-2H-pyrrole;2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole
CID 161987398
2-[6-(1H-imidazol-2-yl)-3-pyrazin-2-yl-2-pyridazin-3-yl-5-pyridin-2-yl-4-pyrimidin-2-yl-7-(1,3-thiazol-2-yl)indol-1-yl]-1,3-oxazole
CID 141050919
2-[1-(1H-imidazol-2-yl)-4-pyrazin-2-yl-5-pyridazin-3-yl-8-pyrimidin-2-yl-6-quinolin-2-yl-7-(1,3-thiazol-2-yl)-2H-quinazolin-2-yl]-1,3-oxazole
CID 141144443
1H-benzimidazole;1-benzothiophene;cumene;N,N-dimethylmethanamine;N,N-dimethylpyrimidin-2-amine;ethane;fluoromethane;1H-indazole;isoquinoline;methanesulfonamide;N-methylacetamide;1-methylindole;heptakis(2-methylpropane);1-methylpyrazole;decakis(pyridine);pyrimidine;quinoline;toluene
CID 157123910
5-methyl-1H-imidazole;4-methylisoquinoline;5-methylisoquinoline;5-methyl-1,2,4-oxadiazole;4-methyl-1,3-oxazole;1-methylpyrazole;4-methyl-1H-pyrazole;bis(5-methyl-1H-pyrazole);4-methylquinoline;4-methyl-1,3-thiazole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole
CID 157174574
tert-butylbenzene;2-tert-butylpyrazine;2-tert-butyl-1,3,4-thiadiazole;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;octakis(2,2-dimethylpropane);1H-imidazole;methane;1,3-oxazole;pyridine;2H-pyrrole;3H-pyrrolo[3,2-b]pyridine;bis(7H-pyrrolo[3,4-d]pyrimidine);1,3-thiazole
CID 157417324
1H-imidazole;isoquinoline;1,3,4-oxadiazole;1,3-oxazole;quinazoline;quinoline;quinoxaline;1,2,4-thiadiazole;1,3,4-thiadiazole;1,3-thiazole;1H-1,2,4-triazole
CID 157550283
1H-benzimidazole;3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene;3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene;1H-imidazole;isoquinoline;1,3-oxazole;phenanthridine;1,10-phenanthroline;pyrazine;pyridine;pyrimidine;quinazoline;1,3-thiazole;6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;1,3,5-triazine;1H-1,2,4-triazole
CID 157564355
tert-butylbenzene;2-tert-butylpyrazine;2-tert-butyl-1,3,4-thiadiazole;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;octakis(2,2-dimethylpropane);1H-imidazole;methane;1,3-oxazole;pyridine;2H-pyrrole;bis(7H-pyrrolo[3,4-d]pyrimidine);1,3-thiazole;[1,3]thiazolo[5,4-b]pyridine
CID 157726544
6,12-dihydroindeno[1,2-b]fluorene;1H-imidazole;8H-indeno[1,2-a]anthracene;isoquinoline;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyrimidine;quinoline;quinoxaline
CID 157804706
cumene;2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;1-propan-2-ylimidazole;2-propan-2-yl-1H-imidazole;3-propan-2-ylisoquinoline;2-propan-2-yl-1,3-oxazole;1-propan-2-ylpiperidine;2-propan-2-ylpyrazine;tris(1-propan-2-ylpyrazole);tris(2-propan-2-ylpyridine);bis(4-propan-2-ylpyridine);2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;tris(5-propan-2-yl-3H-pyrrole);1-propan-2-ylpyrrolidine;2-propan-2-ylquinoline;2-propan-2-yl-1,3,4-thiadiazole;3-propan-2-yl-1,2-thiazole
CID 157924314
2-methyl-1H-imidazole;2-methyl-1,3,4-oxadiazole;3-methyl-1,2,4-oxadiazole;5-methyl-1,2,4-oxadiazole;2-methyl-1,3-oxazole;2-methylquinazoline;2-methylquinoline;3-methylquinoline;2-methylquinoxaline;2-methyl-1,3,4-thiadiazole;3-methyl-1,2,4-thiadiazole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1H-1,2,4-triazole
CID 158024204

Frequently Asked Questions

What is the IUPAC name of acridine;1H-imidazole;isoquinoline;1,3-oxazole;phenazine;pyrazine;1H-pyrazole;pyridazine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;thiophene?
The IUPAC name of acridine;1H-imidazole;isoquinoline;1,3-oxazole;phenazine;pyrazine;1H-pyrazole;pyridazine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;thiophene (CID 157082421) is acridine;1H-imidazole;isoquinoline;1,3-oxazole;phenazine;pyrazine;1H-pyrazole;pyridazine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;thiophene.
What is the SMILES notation for acridine;1H-imidazole;isoquinoline;1,3-oxazole;phenazine;pyrazine;1H-pyrazole;pyridazine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;thiophene?
The canonical SMILES for acridine;1H-imidazole;isoquinoline;1,3-oxazole;phenazine;pyrazine;1H-pyrazole;pyridazine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;thiophene is c1c[nH]cn1.c1cc[nH]c1.c1ccc2cnccc2c1.c1ccc2nc3ccccc3cc2c1.c1ccc2nc3ccccc3nc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccnnc1.c1ccsc1.c1cn[nH]c1.c1cnccn1.c1cncnc1.c1cocn1.
What is the InChIKey of acridine;1H-imidazole;isoquinoline;1,3-oxazole;phenazine;pyrazine;1H-pyrazole;pyridazine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;thiophene?
The InChIKey is ADRYXHVEPIMYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N.C12H8N2.2C9H7N.C8H6N2.3C4H4N2.C4H5N.C4H4S.2C3H4N2.C3H3NO/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;2*1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1/h1-9H;1-8H;2*1-7H;1-6H;3*1-4H;1-5H;1-4H;2*1-3H,(H,4,5);1-3H.
What are the key properties of acridine;1H-imidazole;isoquinoline;1,3-oxazole;phenazine;pyrazine;1H-pyrazole;pyridazine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;thiophene?
acridine;1H-imidazole;isoquinoline;1,3-oxazole;phenazine;pyrazine;1H-pyrazole;pyridazine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;thiophene has a molecular weight of 1344.63 g/mol, XLogP of 17.96, 0 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for acridine;1H-imidazole;isoquinoline;1,3-oxazole;phenazine;pyrazine;1H-pyrazole;pyridazine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;thiophene is sourced from PubChem (CID 157082421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).