acetic acid;1-benzofuran;1-benzothiophene;ethane;5-(hydroperoxymethyl)-1H-pyrazole-3-carboxylic acid;3-(hydroperoxymethyl)-1H-pyrrole;isoquinoline;methane;1H-pyrazole-5-carboxylic acid;quinazoline;quinoline;quinoxaline

C101H161N11O15S — CID 157101211

IUPACacetic acid;1-benzofuran;1-benzothiophene;ethane;5-(hydroperoxymethyl)-1H-pyrazole-3-carboxylic acid;3-(hydroperoxymethyl)-1H-pyrrole;isoquinoline;methane;1H-pyrazole-5-carboxylic acid;quinazoline;quinoline;quinoxaline
SMILESC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(=O)O.CC(=O)O.CC(=O)O.O=C(O)c1cc(COO)[nH]n1.O=C(O)c1ccn[nH]1.OOCc1cc[nH]c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2occc2c1.c1ccc2sccc2c1
InChIInChI=1S/2C9H7N.2C8H6N2.C8H6O.C8H6S.C5H6N2O4.C5H7NO2.C4H4N2O2.3C2H4O2.15C2H6.CH4/c1-2-6-9-8(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)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;8-5(9)4-1-3(2-11-10)6-7-4;7-8-4-5-1-2-6-3-5;7-4(8)3-1-2-5-6-3;3*1-2(3)4;15*1-2;/h2*1-7H;2*1-6H;2*1-6H;1,10H,2H2,(H,6,7)(H,8,9);1-3,6-7H,4H2;1-2H,(H,5,6)(H,7,8);3*1H3,(H,3,4);15*1-2H3;1H4
InChIKeyPVFWJCSOPOJJBW-UHFFFAOYSA-N
MW1801.53 g/mol
LogP30.57
Rot. Bonds6

About acetic acid;1-benzofuran;1-benzothiophene;ethane;5-(hydroperoxymethyl)-1H-pyrazole-3-carboxylic acid;3-(hydroperoxymethyl)-1H-pyrrole;isoquinoline;methane;1H-pyrazole-5-carboxylic acid;quinazoline;quinoline;quinoxaline

acetic acid;1-benzofuran;1-benzothiophene;ethane;5-(hydroperoxymethyl)-1H-pyrazole-3-carboxylic acid;3-(hydroperoxymethyl)-1H-pyrrole;isoquinoline;methane;1H-pyrazole-5-carboxylic acid;quinazoline;quinoline;quinoxaline (PubChem CID 157101211) has the molecular formula C101H161N11O15S and a molecular weight of 1801.53 g/mol. Its IUPAC name is acetic acid;1-benzofuran;1-benzothiophene;ethane;5-(hydroperoxymethyl)-1H-pyrazole-3-carboxylic acid;3-(hydroperoxymethyl)-1H-pyrrole;isoquinoline;methane;1H-pyrazole-5-carboxylic acid;quinazoline;quinoline;quinoxaline.

Molecular Properties

Compound Nameacetic acid;1-benzofuran;1-benzothiophene;ethane;5-(hydroperoxymethyl)-1H-pyrazole-3-carboxylic acid;3-(hydroperoxymethyl)-1H-pyrrole;isoquinoline;methane;1H-pyrazole-5-carboxylic acid;quinazoline;quinoline;quinoxaline
PubChem CID157101211
Molecular FormulaC101H161N11O15S
Molecular Weight1801.53 g/mol
Exact Mass1800.19
IUPAC Nameacetic acid;1-benzofuran;1-benzothiophene;ethane;5-(hydroperoxymethyl)-1H-pyrazole-3-carboxylic acid;3-(hydroperoxymethyl)-1H-pyrrole;isoquinoline;methane;1H-pyrazole-5-carboxylic acid;quinazoline;quinoline;quinoxaline
SMILESC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(=O)O.CC(=O)O.CC(=O)O.O=C(O)c1cc(COO)[nH]n1.O=C(O)c1ccn[nH]1.OOCc1cc[nH]c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2occc2c1.c1ccc2sccc2c1
InChIInChI=1S/2C9H7N.2C8H6N2.C8H6O.C8H6S.C5H6N2O4.C5H7NO2.C4H4N2O2.3C2H4O2.15C2H6.CH4/c1-2-6-9-8(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)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;8-5(9)4-1-3(2-11-10)6-7-4;7-8-4-5-1-2-6-3-5;7-4(8)3-1-2-5-6-3;3*1-2(3)4;15*1-2;/h2*1-7H;2*1-6H;2*1-6H;1,10H,2H2,(H,6,7)(H,8,9);1-3,6-7H,4H2;1-2H,(H,5,6)(H,7,8);3*1H3,(H,3,4);15*1-2H3;1H4
InChIKeyPVFWJCSOPOJJBW-UHFFFAOYSA-N
XLogP30.57
TPSA409.05 Ų
H-Bond Donors10
H-Bond Acceptors19
Rotatable Bonds6
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001801.53
LogP ≤ 530.57
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze acetic acid;1-benzofuran;1-benzothiophene;ethane;5-(hydroperoxymethyl)-1H-pyrazole-3-carboxylic acid;3-(hydroperoxymethyl)-1H-pyrrole;isoquinoline;methane;1H-pyrazole-5-carboxylic acid;quinazoline;quinoline;quinoxaline with MolForge

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Related Compounds

1-benzothiophene;2H-benzotriazole;dibenzofuran;dibenzothiophene;furan;methane;naphthalene;1,2,4-oxadiazole;1-phenyltriazole;pyridazine;1H-pyrrolo[3,2-c]pyridine;quinoline;3H-quinolin-4-one;1,3,4-thiadiazole;2H-triazole;2,2,2-trifluoro-1-phenylethanone
CID 162272411
1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indazole;1H-indole
CID 67067518
1-benzofuran;1-benzothiophene;1H-indazole;7H-purine;quinoline
CID 68641188
5-[7-[4-[2-[7-[4-[2-(5-piperidin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-benzimidazol-4-yl]furan-2-yl]-5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-ol
CID 145033329
bis(1H-benzimidazole);1-benzofuran;1-benzothiophene;2H-benzotriazole;1H-imidazo[4,5-b]pyridine;3H-imidazo[4,5-c]pyridine;1H-indole;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[3,2-b]pyridine;5H-pyrrolo[3,4-b]pyridine;7H-pyrrolo[3,4-b]pyridine;1H-pyrrolo[2,3-c]pyridine;1H-pyrrolo[3,2-c]pyridine;1H-pyrrolo[3,4-c]pyridine;3H-pyrrolo[3,4-c]pyridine
CID 157054861
1H-benzimidazol-3-ium;1-benzofuran;1,3-benzothiazole;furan;1H-imidazole;1H-indazole;2-methylisoindole-1,3-dione;1,5-naphthyridine;1H-pyrazole;pyridine;1,3-thiazole;1H-1,2,4-triazole;1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium
CID 157077013
benzene;1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cinnoline;furan;bis(1H-imidazole);1H-indazole;1H-indole;isoquinoline;(2-methylpropane);naphthalene;1,3,4-oxadiazole;bis(1,3-oxazole);phthalazine;pyrazine;bis(pyridine);bis(pyrimidine);bis(1H-pyrrole);quinazoline;quinoline;quinoxaline;1,3,4-thiadiazole;bis(1,3-thiazole);thiophene;bis(1H-1,2,4-triazole)
CID 157121845
bis(1-benzofuran);bis(1-benzothiophene);bis(1,3-dihydroindol-2-one);1H-imidazole;bis(1H-indazole);bis(1H-indole);1-methylpiperidine;icosakis(2-methylpropane);1,3-oxazole;pyridine;1H-pyridin-2-one;1H-pyrrole;quinoline;1,3-thiazole;thiophene
CID 157160092
1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;benzene;1-benzofuran;1,3-benzothiazole;2H-benzotriazole;1,1'-biphenyl;1H-imidazole;1H-indole;methane;1-methyl-4-phenyltriazole;naphthalene;2-(4-phenylphenyl)acetic acid;piperidine;pyridine;quinoline;5,6,7,8-tetrahydroquinoline
CID 157182582
1-propan-2-ylbenzimidazole;3-propan-2-yl-1H-benzimidazol-2-one;3-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzothiophene;1-propan-2-ylbenzotriazole;1-propan-2-ylindazole;3-propan-2-yl-2H-indazole;1-propan-2-ylpyrrolo[2,3-b]pyridine;1-propan-2-ylpyrrolo[3,2-b]pyridine;1-propan-2-ylpyrrolo[2,3-c]pyridine;1-propan-2-ylpyrrolo[3,2-c]pyridine
CID 157186752
1H-benzimidazole;1-benzofuran;1-benzothiophene;2H-benzotriazole;imidazo[1,2-a]pyridine;1H-imidazo[4,5-b]pyridine;3H-imidazo[4,5-c]pyridine;bis(1H-indazole);1H-indole;indolizine;2H-isoindole;7H-purine;1H-pyrazolo[4,5-b]pyridine;1H-pyrazolo[5,4-b]pyridine;1H-pyrazolo[4,5-c]pyridine;1H-pyrazolo[5,4-c]pyridine;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[3,2-b]pyridine;1H-pyrrolo[2,3-c]pyridine;1H-pyrrolo[3,2-c]pyridine
CID 157189729
acridine;1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;9H-carbazole;cinnoline;1H-indazole;isoquinoline;1,8-naphthyridine;phenazine;phthalazine;pteridine;7H-purine;quinazoline;quinoline;quinoxaline
CID 157233920

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-benzofuran;1-benzothiophene;ethane;5-(hydroperoxymethyl)-1H-pyrazole-3-carboxylic acid;3-(hydroperoxymethyl)-1H-pyrrole;isoquinoline;methane;1H-pyrazole-5-carboxylic acid;quinazoline;quinoline;quinoxaline?
The IUPAC name of acetic acid;1-benzofuran;1-benzothiophene;ethane;5-(hydroperoxymethyl)-1H-pyrazole-3-carboxylic acid;3-(hydroperoxymethyl)-1H-pyrrole;isoquinoline;methane;1H-pyrazole-5-carboxylic acid;quinazoline;quinoline;quinoxaline (CID 157101211) is acetic acid;1-benzofuran;1-benzothiophene;ethane;5-(hydroperoxymethyl)-1H-pyrazole-3-carboxylic acid;3-(hydroperoxymethyl)-1H-pyrrole;isoquinoline;methane;1H-pyrazole-5-carboxylic acid;quinazoline;quinoline;quinoxaline.
What is the SMILES notation for acetic acid;1-benzofuran;1-benzothiophene;ethane;5-(hydroperoxymethyl)-1H-pyrazole-3-carboxylic acid;3-(hydroperoxymethyl)-1H-pyrrole;isoquinoline;methane;1H-pyrazole-5-carboxylic acid;quinazoline;quinoline;quinoxaline?
The canonical SMILES for acetic acid;1-benzofuran;1-benzothiophene;ethane;5-(hydroperoxymethyl)-1H-pyrazole-3-carboxylic acid;3-(hydroperoxymethyl)-1H-pyrrole;isoquinoline;methane;1H-pyrazole-5-carboxylic acid;quinazoline;quinoline;quinoxaline is C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(=O)O.CC(=O)O.CC(=O)O.O=C(O)c1cc(COO)[nH]n1.O=C(O)c1ccn[nH]1.OOCc1cc[nH]c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.
What is the InChIKey of acetic acid;1-benzofuran;1-benzothiophene;ethane;5-(hydroperoxymethyl)-1H-pyrazole-3-carboxylic acid;3-(hydroperoxymethyl)-1H-pyrrole;isoquinoline;methane;1H-pyrazole-5-carboxylic acid;quinazoline;quinoline;quinoxaline?
The InChIKey is PVFWJCSOPOJJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H7N.2C8H6N2.C8H6O.C8H6S.C5H6N2O4.C5H7NO2.C4H4N2O2.3C2H4O2.15C2H6.CH4/c1-2-6-9-8(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)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;8-5(9)4-1-3(2-11-10)6-7-4;7-8-4-5-1-2-6-3-5;7-4(8)3-1-2-5-6-3;3*1-2(3)4;15*1-2;/h2*1-7H;2*1-6H;2*1-6H;1,10H,2H2,(H,6,7)(H,8,9);1-3,6-7H,4H2;1-2H,(H,5,6)(H,7,8);3*1H3,(H,3,4);15*1-2H3;1H4.
What are the key properties of acetic acid;1-benzofuran;1-benzothiophene;ethane;5-(hydroperoxymethyl)-1H-pyrazole-3-carboxylic acid;3-(hydroperoxymethyl)-1H-pyrrole;isoquinoline;methane;1H-pyrazole-5-carboxylic acid;quinazoline;quinoline;quinoxaline?
acetic acid;1-benzofuran;1-benzothiophene;ethane;5-(hydroperoxymethyl)-1H-pyrazole-3-carboxylic acid;3-(hydroperoxymethyl)-1H-pyrrole;isoquinoline;methane;1H-pyrazole-5-carboxylic acid;quinazoline;quinoline;quinoxaline has a molecular weight of 1801.53 g/mol, XLogP of 30.57, 6 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-benzofuran;1-benzothiophene;ethane;5-(hydroperoxymethyl)-1H-pyrazole-3-carboxylic acid;3-(hydroperoxymethyl)-1H-pyrrole;isoquinoline;methane;1H-pyrazole-5-carboxylic acid;quinazoline;quinoline;quinoxaline is sourced from PubChem (CID 157101211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).