2-bromo-5-methylthiophene;1-chloro-2,3-dimethylbenzene;2-chloro-5-methylthiophene;1-chloro-4-[(E)-prop-1-enyl]benzene;1-chloro-4-propylbenzene;1,2-dichloro-4-propylbenzene;2-[(2,5-dimethylphenyl)methyl]-4-pyridin-3-ylpyrimidine;N-ethyl-N-methylquinoline-8-sulfonamide;5-fluoro-2-methyl-1H-indole;1-methoxy-4-[1-(4-methoxyphenyl)prop-1-enyl]benzene;2-methyl-1H-benzimidazole;4-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]imidazole;1-nitro-4-[(E)-prop-1-enyl]benzene;1-propyladamantane

C143H156BrCl6F4N11O6S3 — CID 164948332

IUPAC2-bromo-5-methylthiophene;1-chloro-2,3-dimethylbenzene;2-chloro-5-methylthiophene;1-chloro-4-[(E)-prop-1-enyl]benzene;1-chloro-4-propylbenzene;1,2-dichloro-4-propylbenzene;2-[(2,5-dimethylphenyl)methyl]-4-pyridin-3-ylpyrimidine;N-ethyl-N-methylquinoline-8-sulfonamide;5-fluoro-2-methyl-1H-indole;1-methoxy-4-[1-(4-methoxyphenyl)prop-1-enyl]benzene;2-methyl-1H-benzimidazole;4-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]imidazole;1-nitro-4-[(E)-prop-1-enyl]benzene;1-propyladamantane
SMILESC/C=C/c1ccc(Cl)cc1.C/C=C/c1ccc([N+](=O)[O-])cc1.CC=C(c1ccc(OC)cc1)c1ccc(OC)cc1.CCCC12CC3CC(CC(C3)C1)C2.CCCc1ccc(Cl)c(Cl)c1.CCCc1ccc(Cl)cc1.CCN(C)S(=O)(=O)c1cccc2cccnc12.Cc1cc(-n2cnc(C)c2)cc(C(F)(F)F)c1.Cc1cc2cc(F)ccc2[nH]1.Cc1ccc(Br)s1.Cc1ccc(C)c(Cc2nccc(-c3cccnc3)n2)c1.Cc1ccc(Cl)s1.Cc1cccc(Cl)c1C.Cc1nc2ccccc2[nH]1
InChIInChI=1S/C18H17N3.C17H18O2.C13H22.C12H11F3N2.C12H14N2O2S.C9H10Cl2.C9H11Cl.C9H9Cl.C9H8FN.C9H9NO2.C8H9Cl.C8H8N2.C5H5BrS.C5H5ClS/c1-13-5-6-14(2)16(10-13)11-18-20-9-7-17(21-18)15-4-3-8-19-12-15;1-4-17(13-5-9-15(18-2)10-6-13)14-7-11-16(19-3)12-8-14;1-2-3-13-7-10-4-11(8-13)6-12(5-10)9-13;1-8-3-10(12(13,14)15)5-11(4-8)17-6-9(2)16-7-17;1-3-14(2)17(15,16)11-8-4-6-10-7-5-9-13-12(10)11;1-2-3-7-4-5-8(10)9(11)6-7;2*1-2-3-8-4-6-9(10)7-5-8;1-6-4-7-5-8(10)2-3-9(7)11-6;1-2-3-8-4-6-9(7-5-8)10(11)12;1-6-4-3-5-8(9)7(6)2;1-6-9-7-4-2-3-5-8(7)10-6;2*1-4-2-3-5(6)7-4/h3-10,12H,11H2,1-2H3;4-12H,1-3H3;10-12H,2-9H2,1H3;3-7H,1-2H3;4-9H,3H2,1-2H3;4-6H,2-3H2,1H3;4-7H,2-3H2,1H3;2-7H,1H3;2-5,11H,1H3;2-7H,1H3;3-5H,1-2H3;2-5H,1H3,(H,9,10);2*2-3H,1H3/b;;;;;;;3-2+;;3-2+;;;;
InChIKeyAEMMEIUOXXVZIK-VTUGPLICSA-N
MW2589.71 g/mol
LogP43.50
Rot. Bonds20

About 2-bromo-5-methylthiophene;1-chloro-2,3-dimethylbenzene;2-chloro-5-methylthiophene;1-chloro-4-[(E)-prop-1-enyl]benzene;1-chloro-4-propylbenzene;1,2-dichloro-4-propylbenzene;2-[(2,5-dimethylphenyl)methyl]-4-pyridin-3-ylpyrimidine;N-ethyl-N-methylquinoline-8-sulfonamide;5-fluoro-2-methyl-1H-indole;1-methoxy-4-[1-(4-methoxyphenyl)prop-1-enyl]benzene;2-methyl-1H-benzimidazole;4-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]imidazole;1-nitro-4-[(E)-prop-1-enyl]benzene;1-propyladamantane

2-bromo-5-methylthiophene;1-chloro-2,3-dimethylbenzene;2-chloro-5-methylthiophene;1-chloro-4-[(E)-prop-1-enyl]benzene;1-chloro-4-propylbenzene;1,2-dichloro-4-propylbenzene;2-[(2,5-dimethylphenyl)methyl]-4-pyridin-3-ylpyrimidine;N-ethyl-N-methylquinoline-8-sulfonamide;5-fluoro-2-methyl-1H-indole;1-methoxy-4-[1-(4-methoxyphenyl)prop-1-enyl]benzene;2-methyl-1H-benzimidazole;4-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]imidazole;1-nitro-4-[(E)-prop-1-enyl]benzene;1-propyladamantane (PubChem CID 164948332) has the molecular formula C143H156BrCl6F4N11O6S3 and a molecular weight of 2589.71 g/mol. Its IUPAC name is 2-bromo-5-methylthiophene;1-chloro-2,3-dimethylbenzene;2-chloro-5-methylthiophene;1-chloro-4-[(E)-prop-1-enyl]benzene;1-chloro-4-propylbenzene;1,2-dichloro-4-propylbenzene;2-[(2,5-dimethylphenyl)methyl]-4-pyridin-3-ylpyrimidine;N-ethyl-N-methylquinoline-8-sulfonamide;5-fluoro-2-methyl-1H-indole;1-methoxy-4-[1-(4-methoxyphenyl)prop-1-enyl]benzene;2-methyl-1H-benzimidazole;4-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]imidazole;1-nitro-4-[(E)-prop-1-enyl]benzene;1-propyladamantane.

Molecular Properties

Compound Name2-bromo-5-methylthiophene;1-chloro-2,3-dimethylbenzene;2-chloro-5-methylthiophene;1-chloro-4-[(E)-prop-1-enyl]benzene;1-chloro-4-propylbenzene;1,2-dichloro-4-propylbenzene;2-[(2,5-dimethylphenyl)methyl]-4-pyridin-3-ylpyrimidine;N-ethyl-N-methylquinoline-8-sulfonamide;5-fluoro-2-methyl-1H-indole;1-methoxy-4-[1-(4-methoxyphenyl)prop-1-enyl]benzene;2-methyl-1H-benzimidazole;4-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]imidazole;1-nitro-4-[(E)-prop-1-enyl]benzene;1-propyladamantane
PubChem CID164948332
Molecular FormulaC143H156BrCl6F4N11O6S3
Molecular Weight2589.71 g/mol
Exact Mass2583.87
IUPAC Name2-bromo-5-methylthiophene;1-chloro-2,3-dimethylbenzene;2-chloro-5-methylthiophene;1-chloro-4-[(E)-prop-1-enyl]benzene;1-chloro-4-propylbenzene;1,2-dichloro-4-propylbenzene;2-[(2,5-dimethylphenyl)methyl]-4-pyridin-3-ylpyrimidine;N-ethyl-N-methylquinoline-8-sulfonamide;5-fluoro-2-methyl-1H-indole;1-methoxy-4-[1-(4-methoxyphenyl)prop-1-enyl]benzene;2-methyl-1H-benzimidazole;4-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]imidazole;1-nitro-4-[(E)-prop-1-enyl]benzene;1-propyladamantane
SMILESC/C=C/c1ccc(Cl)cc1.C/C=C/c1ccc([N+](=O)[O-])cc1.CC=C(c1ccc(OC)cc1)c1ccc(OC)cc1.CCCC12CC3CC(CC(C3)C1)C2.CCCc1ccc(Cl)c(Cl)c1.CCCc1ccc(Cl)cc1.CCN(C)S(=O)(=O)c1cccc2cccnc12.Cc1cc(-n2cnc(C)c2)cc(C(F)(F)F)c1.Cc1cc2cc(F)ccc2[nH]1.Cc1ccc(Br)s1.Cc1ccc(C)c(Cc2nccc(-c3cccnc3)n2)c1.Cc1ccc(Cl)s1.Cc1cccc(Cl)c1C.Cc1nc2ccccc2[nH]1
InChIInChI=1S/C18H17N3.C17H18O2.C13H22.C12H11F3N2.C12H14N2O2S.C9H10Cl2.C9H11Cl.C9H9Cl.C9H8FN.C9H9NO2.C8H9Cl.C8H8N2.C5H5BrS.C5H5ClS/c1-13-5-6-14(2)16(10-13)11-18-20-9-7-17(21-18)15-4-3-8-19-12-15;1-4-17(13-5-9-15(18-2)10-6-13)14-7-11-16(19-3)12-8-14;1-2-3-13-7-10-4-11(8-13)6-12(5-10)9-13;1-8-3-10(12(13,14)15)5-11(4-8)17-6-9(2)16-7-17;1-3-14(2)17(15,16)11-8-4-6-10-7-5-9-13-12(10)11;1-2-3-7-4-5-8(10)9(11)6-7;2*1-2-3-8-4-6-9(10)7-5-8;1-6-4-7-5-8(10)2-3-9(7)11-6;1-2-3-8-4-6-9(7-5-8)10(11)12;1-6-4-3-5-8(9)7(6)2;1-6-9-7-4-2-3-5-8(7)10-6;2*1-4-2-3-5(6)7-4/h3-10,12H,11H2,1-2H3;4-12H,1-3H3;10-12H,2-9H2,1H3;3-7H,1-2H3;4-9H,3H2,1-2H3;4-6H,2-3H2,1H3;4-7H,2-3H2,1H3;2-7H,1H3;2-5,11H,1H3;2-7H,1H3;3-5H,1-2H3;2-5H,1H3,(H,9,10);2*2-3H,1H3/b;;;;;;;3-2+;;3-2+;;;;
InChIKeyAEMMEIUOXXVZIK-VTUGPLICSA-N
XLogP43.50
TPSA212.83 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms174
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002589.71
LogP ≤ 543.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-bromo-5-methylthiophene;1-chloro-2,3-dimethylbenzene;2-chloro-5-methylthiophene;1-chloro-4-[(E)-prop-1-enyl]benzene;1-chloro-4-propylbenzene;1,2-dichloro-4-propylbenzene;2-[(2,5-dimethylphenyl)methyl]-4-pyridin-3-ylpyrimidine;N-ethyl-N-methylquinoline-8-sulfonamide;5-fluoro-2-methyl-1H-indole;1-methoxy-4-[1-(4-methoxyphenyl)prop-1-enyl]benzene;2-methyl-1H-benzimidazole;4-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]imidazole;1-nitro-4-[(E)-prop-1-enyl]benzene;1-propyladamantane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methylthiophene;1-chloro-2,3-dimethylbenzene;2-chloro-5-methylthiophene;1-chloro-4-[(E)-prop-1-enyl]benzene;1-chloro-4-propylbenzene;1,2-dichloro-4-propylbenzene;2-[(2,5-dimethylphenyl)methyl]-4-pyridin-3-ylpyrimidine;N-ethyl-N-methylquinoline-8-sulfonamide;5-fluoro-2-methyl-1H-indole;1-methoxy-4-[1-(4-methoxyphenyl)prop-1-enyl]benzene;2-methyl-1H-benzimidazole;4-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]imidazole;1-nitro-4-[(E)-prop-1-enyl]benzene;1-propyladamantane?
The IUPAC name of 2-bromo-5-methylthiophene;1-chloro-2,3-dimethylbenzene;2-chloro-5-methylthiophene;1-chloro-4-[(E)-prop-1-enyl]benzene;1-chloro-4-propylbenzene;1,2-dichloro-4-propylbenzene;2-[(2,5-dimethylphenyl)methyl]-4-pyridin-3-ylpyrimidine;N-ethyl-N-methylquinoline-8-sulfonamide;5-fluoro-2-methyl-1H-indole;1-methoxy-4-[1-(4-methoxyphenyl)prop-1-enyl]benzene;2-methyl-1H-benzimidazole;4-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]imidazole;1-nitro-4-[(E)-prop-1-enyl]benzene;1-propyladamantane (CID 164948332) is 2-bromo-5-methylthiophene;1-chloro-2,3-dimethylbenzene;2-chloro-5-methylthiophene;1-chloro-4-[(E)-prop-1-enyl]benzene;1-chloro-4-propylbenzene;1,2-dichloro-4-propylbenzene;2-[(2,5-dimethylphenyl)methyl]-4-pyridin-3-ylpyrimidine;N-ethyl-N-methylquinoline-8-sulfonamide;5-fluoro-2-methyl-1H-indole;1-methoxy-4-[1-(4-methoxyphenyl)prop-1-enyl]benzene;2-methyl-1H-benzimidazole;4-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]imidazole;1-nitro-4-[(E)-prop-1-enyl]benzene;1-propyladamantane.
What is the SMILES notation for 2-bromo-5-methylthiophene;1-chloro-2,3-dimethylbenzene;2-chloro-5-methylthiophene;1-chloro-4-[(E)-prop-1-enyl]benzene;1-chloro-4-propylbenzene;1,2-dichloro-4-propylbenzene;2-[(2,5-dimethylphenyl)methyl]-4-pyridin-3-ylpyrimidine;N-ethyl-N-methylquinoline-8-sulfonamide;5-fluoro-2-methyl-1H-indole;1-methoxy-4-[1-(4-methoxyphenyl)prop-1-enyl]benzene;2-methyl-1H-benzimidazole;4-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]imidazole;1-nitro-4-[(E)-prop-1-enyl]benzene;1-propyladamantane?
The canonical SMILES for 2-bromo-5-methylthiophene;1-chloro-2,3-dimethylbenzene;2-chloro-5-methylthiophene;1-chloro-4-[(E)-prop-1-enyl]benzene;1-chloro-4-propylbenzene;1,2-dichloro-4-propylbenzene;2-[(2,5-dimethylphenyl)methyl]-4-pyridin-3-ylpyrimidine;N-ethyl-N-methylquinoline-8-sulfonamide;5-fluoro-2-methyl-1H-indole;1-methoxy-4-[1-(4-methoxyphenyl)prop-1-enyl]benzene;2-methyl-1H-benzimidazole;4-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]imidazole;1-nitro-4-[(E)-prop-1-enyl]benzene;1-propyladamantane is C/C=C/c1ccc(Cl)cc1.C/C=C/c1ccc([N+](=O)[O-])cc1.CC=C(c1ccc(OC)cc1)c1ccc(OC)cc1.CCCC12CC3CC(CC(C3)C1)C2.CCCc1ccc(Cl)c(Cl)c1.CCCc1ccc(Cl)cc1.CCN(C)S(=O)(=O)c1cccc2cccnc12.Cc1cc(-n2cnc(C)c2)cc(C(F)(F)F)c1.Cc1cc2cc(F)ccc2[nH]1.Cc1ccc(Br)s1.Cc1ccc(C)c(Cc2nccc(-c3cccnc3)n2)c1.Cc1ccc(Cl)s1.Cc1cccc(Cl)c1C.Cc1nc2ccccc2[nH]1.
What is the InChIKey of 2-bromo-5-methylthiophene;1-chloro-2,3-dimethylbenzene;2-chloro-5-methylthiophene;1-chloro-4-[(E)-prop-1-enyl]benzene;1-chloro-4-propylbenzene;1,2-dichloro-4-propylbenzene;2-[(2,5-dimethylphenyl)methyl]-4-pyridin-3-ylpyrimidine;N-ethyl-N-methylquinoline-8-sulfonamide;5-fluoro-2-methyl-1H-indole;1-methoxy-4-[1-(4-methoxyphenyl)prop-1-enyl]benzene;2-methyl-1H-benzimidazole;4-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]imidazole;1-nitro-4-[(E)-prop-1-enyl]benzene;1-propyladamantane?
The InChIKey is AEMMEIUOXXVZIK-VTUGPLICSA-N. The full InChI is InChI=1S/C18H17N3.C17H18O2.C13H22.C12H11F3N2.C12H14N2O2S.C9H10Cl2.C9H11Cl.C9H9Cl.C9H8FN.C9H9NO2.C8H9Cl.C8H8N2.C5H5BrS.C5H5ClS/c1-13-5-6-14(2)16(10-13)11-18-20-9-7-17(21-18)15-4-3-8-19-12-15;1-4-17(13-5-9-15(18-2)10-6-13)14-7-11-16(19-3)12-8-14;1-2-3-13-7-10-4-11(8-13)6-12(5-10)9-13;1-8-3-10(12(13,14)15)5-11(4-8)17-6-9(2)16-7-17;1-3-14(2)17(15,16)11-8-4-6-10-7-5-9-13-12(10)11;1-2-3-7-4-5-8(10)9(11)6-7;2*1-2-3-8-4-6-9(10)7-5-8;1-6-4-7-5-8(10)2-3-9(7)11-6;1-2-3-8-4-6-9(7-5-8)10(11)12;1-6-4-3-5-8(9)7(6)2;1-6-9-7-4-2-3-5-8(7)10-6;2*1-4-2-3-5(6)7-4/h3-10,12H,11H2,1-2H3;4-12H,1-3H3;10-12H,2-9H2,1H3;3-7H,1-2H3;4-9H,3H2,1-2H3;4-6H,2-3H2,1H3;4-7H,2-3H2,1H3;2-7H,1H3;2-5,11H,1H3;2-7H,1H3;3-5H,1-2H3;2-5H,1H3,(H,9,10);2*2-3H,1H3/b;;;;;;;3-2+;;3-2+;;;;.
What are the key properties of 2-bromo-5-methylthiophene;1-chloro-2,3-dimethylbenzene;2-chloro-5-methylthiophene;1-chloro-4-[(E)-prop-1-enyl]benzene;1-chloro-4-propylbenzene;1,2-dichloro-4-propylbenzene;2-[(2,5-dimethylphenyl)methyl]-4-pyridin-3-ylpyrimidine;N-ethyl-N-methylquinoline-8-sulfonamide;5-fluoro-2-methyl-1H-indole;1-methoxy-4-[1-(4-methoxyphenyl)prop-1-enyl]benzene;2-methyl-1H-benzimidazole;4-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]imidazole;1-nitro-4-[(E)-prop-1-enyl]benzene;1-propyladamantane?
2-bromo-5-methylthiophene;1-chloro-2,3-dimethylbenzene;2-chloro-5-methylthiophene;1-chloro-4-[(E)-prop-1-enyl]benzene;1-chloro-4-propylbenzene;1,2-dichloro-4-propylbenzene;2-[(2,5-dimethylphenyl)methyl]-4-pyridin-3-ylpyrimidine;N-ethyl-N-methylquinoline-8-sulfonamide;5-fluoro-2-methyl-1H-indole;1-methoxy-4-[1-(4-methoxyphenyl)prop-1-enyl]benzene;2-methyl-1H-benzimidazole;4-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]imidazole;1-nitro-4-[(E)-prop-1-enyl]benzene;1-propyladamantane has a molecular weight of 2589.71 g/mol, XLogP of 43.50, 20 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methylthiophene;1-chloro-2,3-dimethylbenzene;2-chloro-5-methylthiophene;1-chloro-4-[(E)-prop-1-enyl]benzene;1-chloro-4-propylbenzene;1,2-dichloro-4-propylbenzene;2-[(2,5-dimethylphenyl)methyl]-4-pyridin-3-ylpyrimidine;N-ethyl-N-methylquinoline-8-sulfonamide;5-fluoro-2-methyl-1H-indole;1-methoxy-4-[1-(4-methoxyphenyl)prop-1-enyl]benzene;2-methyl-1H-benzimidazole;4-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]imidazole;1-nitro-4-[(E)-prop-1-enyl]benzene;1-propyladamantane is sourced from PubChem (CID 164948332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).