2-(3,5-dimethyl-4-nitrophenyl)thiophene;ethane;2-(4-hexylsulfanylphenyl)furan;2-(4-hexylsulfanylphenyl)-1H-pyrrole;2-(4-methylsulfanylphenyl)-1H-pyrrole;2-phenylthiophene

C75H101N3O3S5 — CID 158358408

IUPAC2-(3,5-dimethyl-4-nitrophenyl)thiophene;ethane;2-(4-hexylsulfanylphenyl)furan;2-(4-hexylsulfanylphenyl)-1H-pyrrole;2-(4-methylsulfanylphenyl)-1H-pyrrole;2-phenylthiophene
SMILESCC.CC.CC.CC.CC.CCCCCCSc1ccc(-c2ccc[nH]2)cc1.CCCCCCSc1ccc(-c2ccco2)cc1.CSc1ccc(-c2ccc[nH]2)cc1.Cc1cc(-c2cccs2)cc(C)c1[N+](=O)[O-].c1ccc(-c2cccs2)cc1
InChIInChI=1S/C16H21NS.C16H20OS.C12H11NO2S.C11H11NS.C10H8S.5C2H6/c2*1-2-3-4-5-13-18-15-10-8-14(9-11-15)16-7-6-12-17-16;1-8-6-10(11-4-3-5-16-11)7-9(2)12(8)13(14)15;1-13-10-6-4-9(5-7-10)11-3-2-8-12-11;1-2-5-9(6-3-1)10-7-4-8-11-10;5*1-2/h6-12,17H,2-5,13H2,1H3;6-12H,2-5,13H2,1H3;3-7H,1-2H3;2-8,12H,1H3;1-8H;5*1-2H3
InChIKeyGTDYGSQDJBZVFB-UHFFFAOYSA-N
MW1252.99 g/mol
LogP26.86
Rot. Bonds19

About 2-(3,5-dimethyl-4-nitrophenyl)thiophene;ethane;2-(4-hexylsulfanylphenyl)furan;2-(4-hexylsulfanylphenyl)-1H-pyrrole;2-(4-methylsulfanylphenyl)-1H-pyrrole;2-phenylthiophene

2-(3,5-dimethyl-4-nitrophenyl)thiophene;ethane;2-(4-hexylsulfanylphenyl)furan;2-(4-hexylsulfanylphenyl)-1H-pyrrole;2-(4-methylsulfanylphenyl)-1H-pyrrole;2-phenylthiophene (PubChem CID 158358408) has the molecular formula C75H101N3O3S5 and a molecular weight of 1252.99 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitrophenyl)thiophene;ethane;2-(4-hexylsulfanylphenyl)furan;2-(4-hexylsulfanylphenyl)-1H-pyrrole;2-(4-methylsulfanylphenyl)-1H-pyrrole;2-phenylthiophene.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitrophenyl)thiophene;ethane;2-(4-hexylsulfanylphenyl)furan;2-(4-hexylsulfanylphenyl)-1H-pyrrole;2-(4-methylsulfanylphenyl)-1H-pyrrole;2-phenylthiophene
PubChem CID158358408
Molecular FormulaC75H101N3O3S5
Molecular Weight1252.99 g/mol
Exact Mass1251.64
IUPAC Name2-(3,5-dimethyl-4-nitrophenyl)thiophene;ethane;2-(4-hexylsulfanylphenyl)furan;2-(4-hexylsulfanylphenyl)-1H-pyrrole;2-(4-methylsulfanylphenyl)-1H-pyrrole;2-phenylthiophene
SMILESCC.CC.CC.CC.CC.CCCCCCSc1ccc(-c2ccc[nH]2)cc1.CCCCCCSc1ccc(-c2ccco2)cc1.CSc1ccc(-c2ccc[nH]2)cc1.Cc1cc(-c2cccs2)cc(C)c1[N+](=O)[O-].c1ccc(-c2cccs2)cc1
InChIInChI=1S/C16H21NS.C16H20OS.C12H11NO2S.C11H11NS.C10H8S.5C2H6/c2*1-2-3-4-5-13-18-15-10-8-14(9-11-15)16-7-6-12-17-16;1-8-6-10(11-4-3-5-16-11)7-9(2)12(8)13(14)15;1-13-10-6-4-9(5-7-10)11-3-2-8-12-11;1-2-5-9(6-3-1)10-7-4-8-11-10;5*1-2/h6-12,17H,2-5,13H2,1H3;6-12H,2-5,13H2,1H3;3-7H,1-2H3;2-8,12H,1H3;1-8H;5*1-2H3
InChIKeyGTDYGSQDJBZVFB-UHFFFAOYSA-N
XLogP26.86
TPSA87.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001252.99
LogP ≤ 526.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(5-dibenzofuran-4-yl-1H-indol-3-yl)ethanamine;2-(5-thiophen-2-yl-1H-indol-3-yl)ethanamine;2-[5-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl]ethanamine;trihydrochloride
CID 160348180
1-(furan-2-yl)-2-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]ethanimine;4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]-N,N-dimethylcyclohexan-1-amine;4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]-N,N-dimethylcyclohex-3-en-1-amine
CID 123653830
2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl]-1-(furan-2-yl)ethanimine;2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl]-1-thiophen-2-ylethanimine;2-[3-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-1H-indol-5-yl]-1-thiophen-2-ylethanimine
CID 123724688
3-[3,5-bis(4-phenylfuran-3-yl)phenyl]-4-phenylfuran;3-[3,5-bis(4-phenyl-1H-pyrrol-3-yl)phenyl]-4-phenyl-1H-pyrrole;3-[3,5-bis(4-phenylthiophen-3-yl)phenyl]-4-phenylthiophene
CID 157377545
benzo[e][1]benzofuran;benzo[e][1]benzothiole;3H-benzo[e]indole;3H-cyclopenta[a]naphthalene;1,2-dihydrobenzo[e][1]benzofuran;1,2-dihydrobenzo[e][1]benzothiole;2,3-dihydro-1H-benzo[e]indole;2,3-dihydro-1H-cyclopenta[a]naphthalene;2H-naphthalen-2-ide;phenanthrene;yttrium
CID 157394767
3-(2,2-dimethylpropyl)furan;2-(2,2-dimethylpropyl)-1H-pyrrole;3-(2,2-dimethylpropyl)-1H-pyrrole;3-(2,2-dimethylpropyl)thiophene;ethane;2-methylbutane;2-methylpropylbenzene;2-(2-methylpropyl)furan;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine;4-(2-methylpropyl)pyridine;2-(2-methylpropyl)thiophene;oxolane
CID 157396888
benzene;1-benzofuran;2-benzofuran;1-benzothiophene;2-benzothiophene;furan;1H-indole;2H-isoindole;naphthalene;1H-pyrrole;thiophene
CID 157421849
2-[4-[3,5-bis[4-(furan-2-yl)thiophen-3-yl]phenyl]thiophen-3-yl]furan;1-[4-[3,5-bis(4-pyrrol-1-ylthiophen-3-yl)phenyl]thiophen-3-yl]pyrrole;2-[4-[3,5-bis[4-(1H-pyrrol-2-yl)thiophen-3-yl]phenyl]thiophen-3-yl]-1H-pyrrole;3-[3,5-bis(4-thiophen-3-ylthiophen-3-yl)phenyl]-4-thiophen-3-ylthiophene
CID 157582055
3-(2,2-dimethylpropyl)furan;3-(2,2-dimethylpropyl)-1H-pyrrole;3-(2,2-dimethylpropyl)thiophene;ethane;2-methylpropylbenzene;2-(2-methylpropyl)furan;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine;4-(2-methylpropyl)pyridine;2-(2-methylpropyl)thiophene
CID 157611398
bis(2,4-dimethylfuran);bis(2,4-dimethyl-1H-pyrrole);bis(2,4-dimethylthiophene);1,3-xylene
CID 157715550
3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-amine;2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl]-1-(furan-2-yl)ethanimine;2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl]-1-thiophen-2-ylethanimine;3-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-1H-indol-5-amine;2-[3-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-1H-indol-5-yl]-1-thiophen-2-ylethanimine;3-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-5-nitro-1H-indole;benzyl furan-2-carboximidothioate;methane;bis(methyl thiophene-2-carboximidothioate)
CID 157769768
benzene;1-benzofuran;1-benzothiophene;ethane;furan;1H-indole;pyridine;1H-pyrrole;thiophene
CID 157845130

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitrophenyl)thiophene;ethane;2-(4-hexylsulfanylphenyl)furan;2-(4-hexylsulfanylphenyl)-1H-pyrrole;2-(4-methylsulfanylphenyl)-1H-pyrrole;2-phenylthiophene?
The IUPAC name of 2-(3,5-dimethyl-4-nitrophenyl)thiophene;ethane;2-(4-hexylsulfanylphenyl)furan;2-(4-hexylsulfanylphenyl)-1H-pyrrole;2-(4-methylsulfanylphenyl)-1H-pyrrole;2-phenylthiophene (CID 158358408) is 2-(3,5-dimethyl-4-nitrophenyl)thiophene;ethane;2-(4-hexylsulfanylphenyl)furan;2-(4-hexylsulfanylphenyl)-1H-pyrrole;2-(4-methylsulfanylphenyl)-1H-pyrrole;2-phenylthiophene.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitrophenyl)thiophene;ethane;2-(4-hexylsulfanylphenyl)furan;2-(4-hexylsulfanylphenyl)-1H-pyrrole;2-(4-methylsulfanylphenyl)-1H-pyrrole;2-phenylthiophene?
The canonical SMILES for 2-(3,5-dimethyl-4-nitrophenyl)thiophene;ethane;2-(4-hexylsulfanylphenyl)furan;2-(4-hexylsulfanylphenyl)-1H-pyrrole;2-(4-methylsulfanylphenyl)-1H-pyrrole;2-phenylthiophene is CC.CC.CC.CC.CC.CCCCCCSc1ccc(-c2ccc[nH]2)cc1.CCCCCCSc1ccc(-c2ccco2)cc1.CSc1ccc(-c2ccc[nH]2)cc1.Cc1cc(-c2cccs2)cc(C)c1[N+](=O)[O-].c1ccc(-c2cccs2)cc1.
What is the InChIKey of 2-(3,5-dimethyl-4-nitrophenyl)thiophene;ethane;2-(4-hexylsulfanylphenyl)furan;2-(4-hexylsulfanylphenyl)-1H-pyrrole;2-(4-methylsulfanylphenyl)-1H-pyrrole;2-phenylthiophene?
The InChIKey is GTDYGSQDJBZVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NS.C16H20OS.C12H11NO2S.C11H11NS.C10H8S.5C2H6/c2*1-2-3-4-5-13-18-15-10-8-14(9-11-15)16-7-6-12-17-16;1-8-6-10(11-4-3-5-16-11)7-9(2)12(8)13(14)15;1-13-10-6-4-9(5-7-10)11-3-2-8-12-11;1-2-5-9(6-3-1)10-7-4-8-11-10;5*1-2/h6-12,17H,2-5,13H2,1H3;6-12H,2-5,13H2,1H3;3-7H,1-2H3;2-8,12H,1H3;1-8H;5*1-2H3.
What are the key properties of 2-(3,5-dimethyl-4-nitrophenyl)thiophene;ethane;2-(4-hexylsulfanylphenyl)furan;2-(4-hexylsulfanylphenyl)-1H-pyrrole;2-(4-methylsulfanylphenyl)-1H-pyrrole;2-phenylthiophene?
2-(3,5-dimethyl-4-nitrophenyl)thiophene;ethane;2-(4-hexylsulfanylphenyl)furan;2-(4-hexylsulfanylphenyl)-1H-pyrrole;2-(4-methylsulfanylphenyl)-1H-pyrrole;2-phenylthiophene has a molecular weight of 1252.99 g/mol, XLogP of 26.86, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitrophenyl)thiophene;ethane;2-(4-hexylsulfanylphenyl)furan;2-(4-hexylsulfanylphenyl)-1H-pyrrole;2-(4-methylsulfanylphenyl)-1H-pyrrole;2-phenylthiophene is sourced from PubChem (CID 158358408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).