1-benzothiophene;N,N-dimethylmethanamine;ethane;fluoromethane;1H-indazole;isoquinoline;methanol;methoxymethane;bis(N-methylacetamide);1-methylindole;pentadecakis(2-methylpropane);1-methylpyrazole;methylsulfonylmethane;pentakis(pyridine);pyrimidine;thiophene;toluene

C252H416F2N16O6S17 — CID 158335346

IUPAC1-benzothiophene;N,N-dimethylmethanamine;ethane;fluoromethane;1H-indazole;isoquinoline;methanol;methoxymethane;bis(N-methylacetamide);1-methylindole;pentadecakis(2-methylpropane);1-methylpyrazole;methylsulfonylmethane;pentakis(pyridine);pyrimidine;thiophene;toluene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CF.CF.CN(C)C.CNC(C)=O.CNC(C)=O.CO.COC.CS(C)(=O)=O.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cn1ccc2ccccc21.Cn1cccn1.c1ccc2[nH]ncc2c1.c1ccc2cnccc2c1.c1ccc2sccc2c1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1cncnc1
InChIInChI=1S/C9H9N.C9H7N.C8H6S.C7H6N2.4C7H8.5C5H5N.C4H6N2.C4H4N2.15C4H4S.15C4H10.2C3H7NO.C3H9N.C2H6O2S.C2H6O.11C2H6.2CH3F.CH4O/c1-10-7-6-8-4-2-3-5-9(8)10;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)5-8-9-7;4*1-7-5-3-2-4-6-7;5*1-2-4-6-5-3-1;1-6-4-2-3-5-6;1-2-5-4-6-3-1;15*1-2-4-5-3-1;15*1-4(2)3;2*1-3(5)4-2;1-4(2)3;1-5(2,3)4;1-3-2;14*1-2/h2-7H,1H3;1-7H;1-6H;1-5H,(H,8,9);4*2-6H,1H3;5*1-5H;2-4H,1H3;1-4H;15*1-4H;15*4H,1-3H3;2*1-2H3,(H,4,5);1-3H3;1-2H3;1-2H3;11*1-2H3;2*1H3;2H,1H3
InChIKeyGQMYENHEGRDUNJ-UHFFFAOYSA-N
MW4349.34 g/mol
LogP85.99
Rot. Bonds

About 1-benzothiophene;N,N-dimethylmethanamine;ethane;fluoromethane;1H-indazole;isoquinoline;methanol;methoxymethane;bis(N-methylacetamide);1-methylindole;pentadecakis(2-methylpropane);1-methylpyrazole;methylsulfonylmethane;pentakis(pyridine);pyrimidine;thiophene;toluene

1-benzothiophene;N,N-dimethylmethanamine;ethane;fluoromethane;1H-indazole;isoquinoline;methanol;methoxymethane;bis(N-methylacetamide);1-methylindole;pentadecakis(2-methylpropane);1-methylpyrazole;methylsulfonylmethane;pentakis(pyridine);pyrimidine;thiophene;toluene (PubChem CID 158335346) has the molecular formula C252H416F2N16O6S17 and a molecular weight of 4349.34 g/mol. Its IUPAC name is 1-benzothiophene;N,N-dimethylmethanamine;ethane;fluoromethane;1H-indazole;isoquinoline;methanol;methoxymethane;bis(N-methylacetamide);1-methylindole;pentadecakis(2-methylpropane);1-methylpyrazole;methylsulfonylmethane;pentakis(pyridine);pyrimidine;thiophene;toluene.

Molecular Properties

Compound Name1-benzothiophene;N,N-dimethylmethanamine;ethane;fluoromethane;1H-indazole;isoquinoline;methanol;methoxymethane;bis(N-methylacetamide);1-methylindole;pentadecakis(2-methylpropane);1-methylpyrazole;methylsulfonylmethane;pentakis(pyridine);pyrimidine;thiophene;toluene
PubChem CID158335346
Molecular FormulaC252H416F2N16O6S17
Molecular Weight4349.34 g/mol
Exact Mass4344.80
IUPAC Name1-benzothiophene;N,N-dimethylmethanamine;ethane;fluoromethane;1H-indazole;isoquinoline;methanol;methoxymethane;bis(N-methylacetamide);1-methylindole;pentadecakis(2-methylpropane);1-methylpyrazole;methylsulfonylmethane;pentakis(pyridine);pyrimidine;thiophene;toluene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CF.CF.CN(C)C.CNC(C)=O.CNC(C)=O.CO.COC.CS(C)(=O)=O.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cn1ccc2ccccc21.Cn1cccn1.c1ccc2[nH]ncc2c1.c1ccc2cnccc2c1.c1ccc2sccc2c1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1cncnc1
InChIInChI=1S/C9H9N.C9H7N.C8H6S.C7H6N2.4C7H8.5C5H5N.C4H6N2.C4H4N2.15C4H4S.15C4H10.2C3H7NO.C3H9N.C2H6O2S.C2H6O.11C2H6.2CH3F.CH4O/c1-10-7-6-8-4-2-3-5-9(8)10;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)5-8-9-7;4*1-7-5-3-2-4-6-7;5*1-2-4-6-5-3-1;1-6-4-2-3-5-6;1-2-5-4-6-3-1;15*1-2-4-5-3-1;15*1-4(2)3;2*1-3(5)4-2;1-4(2)3;1-5(2,3)4;1-3-2;14*1-2/h2-7H,1H3;1-7H;1-6H;1-5H,(H,8,9);4*2-6H,1H3;5*1-5H;2-4H,1H3;1-4H;15*1-4H;15*4H,1-3H3;2*1-2H3,(H,4,5);1-3H3;1-2H3;1-2H3;11*1-2H3;2*1H3;2H,1H3
InChIKeyGQMYENHEGRDUNJ-UHFFFAOYSA-N
XLogP85.99
TPSA279.59 Ų
H-Bond Donors4
H-Bond Acceptors35
Rotatable Bonds
Heavy Atoms293
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004349.34
LogP ≤ 585.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1035

Analyze 1-benzothiophene;N,N-dimethylmethanamine;ethane;fluoromethane;1H-indazole;isoquinoline;methanol;methoxymethane;bis(N-methylacetamide);1-methylindole;pentadecakis(2-methylpropane);1-methylpyrazole;methylsulfonylmethane;pentakis(pyridine);pyrimidine;thiophene;toluene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzothiophene;N,N-dimethylmethanamine;ethane;fluoromethane;1H-indazole;isoquinoline;methanol;methoxymethane;bis(N-methylacetamide);1-methylindole;pentadecakis(2-methylpropane);1-methylpyrazole;methylsulfonylmethane;pentakis(pyridine);pyrimidine;thiophene;toluene?
The IUPAC name of 1-benzothiophene;N,N-dimethylmethanamine;ethane;fluoromethane;1H-indazole;isoquinoline;methanol;methoxymethane;bis(N-methylacetamide);1-methylindole;pentadecakis(2-methylpropane);1-methylpyrazole;methylsulfonylmethane;pentakis(pyridine);pyrimidine;thiophene;toluene (CID 158335346) is 1-benzothiophene;N,N-dimethylmethanamine;ethane;fluoromethane;1H-indazole;isoquinoline;methanol;methoxymethane;bis(N-methylacetamide);1-methylindole;pentadecakis(2-methylpropane);1-methylpyrazole;methylsulfonylmethane;pentakis(pyridine);pyrimidine;thiophene;toluene.
What is the SMILES notation for 1-benzothiophene;N,N-dimethylmethanamine;ethane;fluoromethane;1H-indazole;isoquinoline;methanol;methoxymethane;bis(N-methylacetamide);1-methylindole;pentadecakis(2-methylpropane);1-methylpyrazole;methylsulfonylmethane;pentakis(pyridine);pyrimidine;thiophene;toluene?
The canonical SMILES for 1-benzothiophene;N,N-dimethylmethanamine;ethane;fluoromethane;1H-indazole;isoquinoline;methanol;methoxymethane;bis(N-methylacetamide);1-methylindole;pentadecakis(2-methylpropane);1-methylpyrazole;methylsulfonylmethane;pentakis(pyridine);pyrimidine;thiophene;toluene is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CF.CF.CN(C)C.CNC(C)=O.CNC(C)=O.CO.COC.CS(C)(=O)=O.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cn1ccc2ccccc21.Cn1cccn1.c1ccc2[nH]ncc2c1.c1ccc2cnccc2c1.c1ccc2sccc2c1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1cncnc1.
What is the InChIKey of 1-benzothiophene;N,N-dimethylmethanamine;ethane;fluoromethane;1H-indazole;isoquinoline;methanol;methoxymethane;bis(N-methylacetamide);1-methylindole;pentadecakis(2-methylpropane);1-methylpyrazole;methylsulfonylmethane;pentakis(pyridine);pyrimidine;thiophene;toluene?
The InChIKey is GQMYENHEGRDUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N.C9H7N.C8H6S.C7H6N2.4C7H8.5C5H5N.C4H6N2.C4H4N2.15C4H4S.15C4H10.2C3H7NO.C3H9N.C2H6O2S.C2H6O.11C2H6.2CH3F.CH4O/c1-10-7-6-8-4-2-3-5-9(8)10;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)5-8-9-7;4*1-7-5-3-2-4-6-7;5*1-2-4-6-5-3-1;1-6-4-2-3-5-6;1-2-5-4-6-3-1;15*1-2-4-5-3-1;15*1-4(2)3;2*1-3(5)4-2;1-4(2)3;1-5(2,3)4;1-3-2;14*1-2/h2-7H,1H3;1-7H;1-6H;1-5H,(H,8,9);4*2-6H,1H3;5*1-5H;2-4H,1H3;1-4H;15*1-4H;15*4H,1-3H3;2*1-2H3,(H,4,5);1-3H3;1-2H3;1-2H3;11*1-2H3;2*1H3;2H,1H3.
What are the key properties of 1-benzothiophene;N,N-dimethylmethanamine;ethane;fluoromethane;1H-indazole;isoquinoline;methanol;methoxymethane;bis(N-methylacetamide);1-methylindole;pentadecakis(2-methylpropane);1-methylpyrazole;methylsulfonylmethane;pentakis(pyridine);pyrimidine;thiophene;toluene?
1-benzothiophene;N,N-dimethylmethanamine;ethane;fluoromethane;1H-indazole;isoquinoline;methanol;methoxymethane;bis(N-methylacetamide);1-methylindole;pentadecakis(2-methylpropane);1-methylpyrazole;methylsulfonylmethane;pentakis(pyridine);pyrimidine;thiophene;toluene has a molecular weight of 4349.34 g/mol, XLogP of 85.99, 0 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophene;N,N-dimethylmethanamine;ethane;fluoromethane;1H-indazole;isoquinoline;methanol;methoxymethane;bis(N-methylacetamide);1-methylindole;pentadecakis(2-methylpropane);1-methylpyrazole;methylsulfonylmethane;pentakis(pyridine);pyrimidine;thiophene;toluene is sourced from PubChem (CID 158335346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).