3-chloro-2-methyl-4-propan-2-ylsulfonylthiophene;5-(4-chlorophenyl)-2,3-dimethylfuran;1-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrazole;6-methyl-1H-benzimidazole;3-methylchromen-2-one;3-methyl-2H-indazole;2-methyl-1H-indole;3-methyl-1H-indole;4-methyl-1H-indole;2-methylnaphthalene;2-methylquinoxaline

C104H99Cl3F3N11O5S2 — CID 158239174

IUPAC3-chloro-2-methyl-4-propan-2-ylsulfonylthiophene;5-(4-chlorophenyl)-2,3-dimethylfuran;1-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrazole;6-methyl-1H-benzimidazole;3-methylchromen-2-one;3-methyl-2H-indazole;2-methyl-1H-indole;3-methyl-1H-indole;4-methyl-1H-indole;2-methylnaphthalene;2-methylquinoxaline
SMILESCc1[nH]nc2ccccc12.Cc1c[nH]c2ccccc12.Cc1cc(-c2ccc(Cl)cc2)oc1C.Cc1cc2ccccc2[nH]1.Cc1cc2ccccc2oc1=O.Cc1ccc2ccccc2c1.Cc1ccc2nc[nH]c2c1.Cc1cccc2[nH]ccc12.Cc1cnc2ccccc2n1.Cc1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F.Cc1scc(S(=O)(=O)C(C)C)c1Cl
InChIInChI=1S/C12H11ClO.C11H8ClF3N2.C11H10.C10H8O2.C9H8N2.3C9H9N.C8H11ClO2S2.2C8H8N2/c1-8-7-12(14-9(8)2)10-3-5-11(13)6-4-10;1-7-6-16-17(10(7)11(13,14)15)9-4-2-8(12)3-5-9;1-9-6-7-10-4-2-3-5-11(10)8-9;1-7-6-8-4-2-3-5-9(8)12-10(7)11;1-7-6-10-8-4-2-3-5-9(8)11-7;1-7-3-2-4-9-8(7)5-6-10-9;1-7-6-10-9-5-3-2-4-8(7)9;1-7-6-8-4-2-3-5-9(8)10-7;1-5(2)13(10,11)7-4-12-6(3)8(7)9;1-6-2-3-7-8(4-6)10-5-9-7;1-6-7-4-2-3-5-8(7)10-9-6/h3-7H,1-2H3;2-6H,1H3;2-8H,1H3;2-6H,1H3;2-6H,1H3;3*2-6,10H,1H3;4-5H,1-3H3;2*2-5H,1H3,(H,9,10)
InChIKeyGFIJFQCRNIKXFV-UHFFFAOYSA-N
MW1810.49 g/mol
LogP29.32
Rot. Bonds4

About 3-chloro-2-methyl-4-propan-2-ylsulfonylthiophene;5-(4-chlorophenyl)-2,3-dimethylfuran;1-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrazole;6-methyl-1H-benzimidazole;3-methylchromen-2-one;3-methyl-2H-indazole;2-methyl-1H-indole;3-methyl-1H-indole;4-methyl-1H-indole;2-methylnaphthalene;2-methylquinoxaline

3-chloro-2-methyl-4-propan-2-ylsulfonylthiophene;5-(4-chlorophenyl)-2,3-dimethylfuran;1-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrazole;6-methyl-1H-benzimidazole;3-methylchromen-2-one;3-methyl-2H-indazole;2-methyl-1H-indole;3-methyl-1H-indole;4-methyl-1H-indole;2-methylnaphthalene;2-methylquinoxaline (PubChem CID 158239174) has the molecular formula C104H99Cl3F3N11O5S2 and a molecular weight of 1810.49 g/mol. Its IUPAC name is 3-chloro-2-methyl-4-propan-2-ylsulfonylthiophene;5-(4-chlorophenyl)-2,3-dimethylfuran;1-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrazole;6-methyl-1H-benzimidazole;3-methylchromen-2-one;3-methyl-2H-indazole;2-methyl-1H-indole;3-methyl-1H-indole;4-methyl-1H-indole;2-methylnaphthalene;2-methylquinoxaline.

Molecular Properties

Compound Name3-chloro-2-methyl-4-propan-2-ylsulfonylthiophene;5-(4-chlorophenyl)-2,3-dimethylfuran;1-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrazole;6-methyl-1H-benzimidazole;3-methylchromen-2-one;3-methyl-2H-indazole;2-methyl-1H-indole;3-methyl-1H-indole;4-methyl-1H-indole;2-methylnaphthalene;2-methylquinoxaline
PubChem CID158239174
Molecular FormulaC104H99Cl3F3N11O5S2
Molecular Weight1810.49 g/mol
Exact Mass1807.63
IUPAC Name3-chloro-2-methyl-4-propan-2-ylsulfonylthiophene;5-(4-chlorophenyl)-2,3-dimethylfuran;1-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrazole;6-methyl-1H-benzimidazole;3-methylchromen-2-one;3-methyl-2H-indazole;2-methyl-1H-indole;3-methyl-1H-indole;4-methyl-1H-indole;2-methylnaphthalene;2-methylquinoxaline
SMILESCc1[nH]nc2ccccc12.Cc1c[nH]c2ccccc12.Cc1cc(-c2ccc(Cl)cc2)oc1C.Cc1cc2ccccc2[nH]1.Cc1cc2ccccc2oc1=O.Cc1ccc2ccccc2c1.Cc1ccc2nc[nH]c2c1.Cc1cccc2[nH]ccc12.Cc1cnc2ccccc2n1.Cc1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F.Cc1scc(S(=O)(=O)C(C)C)c1Cl
InChIInChI=1S/C12H11ClO.C11H8ClF3N2.C11H10.C10H8O2.C9H8N2.3C9H9N.C8H11ClO2S2.2C8H8N2/c1-8-7-12(14-9(8)2)10-3-5-11(13)6-4-10;1-7-6-16-17(10(7)11(13,14)15)9-4-2-8(12)3-5-9;1-9-6-7-10-4-2-3-5-11(10)8-9;1-7-6-8-4-2-3-5-9(8)12-10(7)11;1-7-6-10-8-4-2-3-5-9(8)11-7;1-7-3-2-4-9-8(7)5-6-10-9;1-7-6-10-9-5-3-2-4-8(7)9;1-7-6-8-4-2-3-5-9(8)10-7;1-5(2)13(10,11)7-4-12-6(3)8(7)9;1-6-2-3-7-8(4-6)10-5-9-7;1-6-7-4-2-3-5-8(7)10-9-6/h3-7H,1-2H3;2-6H,1H3;2-8H,1H3;2-6H,1H3;2-6H,1H3;3*2-6,10H,1H3;4-5H,1-3H3;2*2-5H,1H3,(H,9,10)
InChIKeyGFIJFQCRNIKXFV-UHFFFAOYSA-N
XLogP29.32
TPSA225.82 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001810.49
LogP ≤ 529.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-chloro-2-methyl-4-propan-2-ylsulfonylthiophene;5-(4-chlorophenyl)-2,3-dimethylfuran;1-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrazole;6-methyl-1H-benzimidazole;3-methylchromen-2-one;3-methyl-2H-indazole;2-methyl-1H-indole;3-methyl-1H-indole;4-methyl-1H-indole;2-methylnaphthalene;2-methylquinoxaline with MolForge

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Related Compounds

2-chloro-1,4-dimethylbenzene;5-chloro-1-methylindole;N,4-dimethylaniline;1,4-dimethylpiperidine;1,4-dimethyl-2-(trifluoromethyl)benzene;ethane;bis(2-fluoro-1,4-dimethylbenzene);methane;2-methoxy-1,4-dimethylbenzene;1-[3-(methylamino)phenyl]ethanone;6-methyl-2,3-dihydro-1-benzofuran;1-methylimidazole;1-methylindole;1-methylpiperidine;1-methyl-4-propan-2-ylpiperazine;2-methylthiophene;1-methyl-3-(trifluoromethyl)pyrazole;toluene;1,2,4-trimethylbenzene;bis(1,4-xylene)
CID 160477510
bis(6-methyl-1H-benzimidazole);5-methyl-1-benzofuran;6-methyl-1-benzofuran;5-methyl-1-benzothiophene;6-methyl-1-benzothiophene;5-methyl-1-benzothiophene 1,1-dioxide;6-methyl-1-benzothiophene 1,1-dioxide;bis(5-methyl-2H-benzotriazole);5-methyl-1H-indazole;6-methyl-1H-indazole;5-methyl-1H-indene;5-methyl-1H-indole;6-methyl-1H-indole
CID 157476423
6-tert-butyl-1H-benzimidazole;5-tert-butyl-2-benzothiophene;6-tert-butylcinnoline;2-tert-butylfuran;5-tert-butyl-2H-isoindole;2-tert-butyl-4-methylfuran;7-tert-butylquinoline;6-tert-butylquinoxaline;2-tert-butylthiophene;5-methyl-1H-indazole
CID 159757034

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-4-propan-2-ylsulfonylthiophene;5-(4-chlorophenyl)-2,3-dimethylfuran;1-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrazole;6-methyl-1H-benzimidazole;3-methylchromen-2-one;3-methyl-2H-indazole;2-methyl-1H-indole;3-methyl-1H-indole;4-methyl-1H-indole;2-methylnaphthalene;2-methylquinoxaline?
The IUPAC name of 3-chloro-2-methyl-4-propan-2-ylsulfonylthiophene;5-(4-chlorophenyl)-2,3-dimethylfuran;1-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrazole;6-methyl-1H-benzimidazole;3-methylchromen-2-one;3-methyl-2H-indazole;2-methyl-1H-indole;3-methyl-1H-indole;4-methyl-1H-indole;2-methylnaphthalene;2-methylquinoxaline (CID 158239174) is 3-chloro-2-methyl-4-propan-2-ylsulfonylthiophene;5-(4-chlorophenyl)-2,3-dimethylfuran;1-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrazole;6-methyl-1H-benzimidazole;3-methylchromen-2-one;3-methyl-2H-indazole;2-methyl-1H-indole;3-methyl-1H-indole;4-methyl-1H-indole;2-methylnaphthalene;2-methylquinoxaline.
What is the SMILES notation for 3-chloro-2-methyl-4-propan-2-ylsulfonylthiophene;5-(4-chlorophenyl)-2,3-dimethylfuran;1-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrazole;6-methyl-1H-benzimidazole;3-methylchromen-2-one;3-methyl-2H-indazole;2-methyl-1H-indole;3-methyl-1H-indole;4-methyl-1H-indole;2-methylnaphthalene;2-methylquinoxaline?
The canonical SMILES for 3-chloro-2-methyl-4-propan-2-ylsulfonylthiophene;5-(4-chlorophenyl)-2,3-dimethylfuran;1-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrazole;6-methyl-1H-benzimidazole;3-methylchromen-2-one;3-methyl-2H-indazole;2-methyl-1H-indole;3-methyl-1H-indole;4-methyl-1H-indole;2-methylnaphthalene;2-methylquinoxaline is Cc1[nH]nc2ccccc12.Cc1c[nH]c2ccccc12.Cc1cc(-c2ccc(Cl)cc2)oc1C.Cc1cc2ccccc2[nH]1.Cc1cc2ccccc2oc1=O.Cc1ccc2ccccc2c1.Cc1ccc2nc[nH]c2c1.Cc1cccc2[nH]ccc12.Cc1cnc2ccccc2n1.Cc1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F.Cc1scc(S(=O)(=O)C(C)C)c1Cl.
What is the InChIKey of 3-chloro-2-methyl-4-propan-2-ylsulfonylthiophene;5-(4-chlorophenyl)-2,3-dimethylfuran;1-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrazole;6-methyl-1H-benzimidazole;3-methylchromen-2-one;3-methyl-2H-indazole;2-methyl-1H-indole;3-methyl-1H-indole;4-methyl-1H-indole;2-methylnaphthalene;2-methylquinoxaline?
The InChIKey is GFIJFQCRNIKXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO.C11H8ClF3N2.C11H10.C10H8O2.C9H8N2.3C9H9N.C8H11ClO2S2.2C8H8N2/c1-8-7-12(14-9(8)2)10-3-5-11(13)6-4-10;1-7-6-16-17(10(7)11(13,14)15)9-4-2-8(12)3-5-9;1-9-6-7-10-4-2-3-5-11(10)8-9;1-7-6-8-4-2-3-5-9(8)12-10(7)11;1-7-6-10-8-4-2-3-5-9(8)11-7;1-7-3-2-4-9-8(7)5-6-10-9;1-7-6-10-9-5-3-2-4-8(7)9;1-7-6-8-4-2-3-5-9(8)10-7;1-5(2)13(10,11)7-4-12-6(3)8(7)9;1-6-2-3-7-8(4-6)10-5-9-7;1-6-7-4-2-3-5-8(7)10-9-6/h3-7H,1-2H3;2-6H,1H3;2-8H,1H3;2-6H,1H3;2-6H,1H3;3*2-6,10H,1H3;4-5H,1-3H3;2*2-5H,1H3,(H,9,10).
What are the key properties of 3-chloro-2-methyl-4-propan-2-ylsulfonylthiophene;5-(4-chlorophenyl)-2,3-dimethylfuran;1-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrazole;6-methyl-1H-benzimidazole;3-methylchromen-2-one;3-methyl-2H-indazole;2-methyl-1H-indole;3-methyl-1H-indole;4-methyl-1H-indole;2-methylnaphthalene;2-methylquinoxaline?
3-chloro-2-methyl-4-propan-2-ylsulfonylthiophene;5-(4-chlorophenyl)-2,3-dimethylfuran;1-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrazole;6-methyl-1H-benzimidazole;3-methylchromen-2-one;3-methyl-2H-indazole;2-methyl-1H-indole;3-methyl-1H-indole;4-methyl-1H-indole;2-methylnaphthalene;2-methylquinoxaline has a molecular weight of 1810.49 g/mol, XLogP of 29.32, 4 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-4-propan-2-ylsulfonylthiophene;5-(4-chlorophenyl)-2,3-dimethylfuran;1-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrazole;6-methyl-1H-benzimidazole;3-methylchromen-2-one;3-methyl-2H-indazole;2-methyl-1H-indole;3-methyl-1H-indole;4-methyl-1H-indole;2-methylnaphthalene;2-methylquinoxaline is sourced from PubChem (CID 158239174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).