benzene;1,3-benzothiazole;1-benzothiophene;cyclohexene;cyclopentene;furan;naphthalene;piperidine;pyridine;1H-pyrrole;3H-pyrrole;thieno[3,2-b]thiophene;thiophene

C74H81N5OS5 — CID 158906853

IUPACbenzene;1,3-benzothiazole;1-benzothiophene;cyclohexene;cyclopentene;furan;naphthalene;piperidine;pyridine;1H-pyrrole;3H-pyrrole;thieno[3,2-b]thiophene;thiophene
SMILESC1=CCCC1.C1=CCCCC1.C1=CN=CC1.C1CCNCC1.c1cc2sccc2s1.c1cc[nH]c1.c1ccc2ccccc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccccc1.c1ccncc1.c1ccoc1.c1ccsc1
InChIInChI=1S/C10H8.C8H6S.C7H5NS.C6H4S2.C6H10.C6H6.C5H11N.C5H5N.C5H8.2C4H5N.C4H4O.C4H4S/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-3-7-6-2-4-8-5(1)6;4*1-2-4-6-5-3-1;5*1-2-4-5-3-1/h1-8H;1-6H;1-5H;1-4H;1-2H,3-6H2;1-6H;6H,1-5H2;1-5H;1-2H,3-5H2;1,3-4H,2H2;1-5H;2*1-4H
InChIKeyJGDNZIOFNLBOFF-UHFFFAOYSA-N
MW1216.83 g/mol
LogP23.39
Rot. Bonds

About benzene;1,3-benzothiazole;1-benzothiophene;cyclohexene;cyclopentene;furan;naphthalene;piperidine;pyridine;1H-pyrrole;3H-pyrrole;thieno[3,2-b]thiophene;thiophene

benzene;1,3-benzothiazole;1-benzothiophene;cyclohexene;cyclopentene;furan;naphthalene;piperidine;pyridine;1H-pyrrole;3H-pyrrole;thieno[3,2-b]thiophene;thiophene (PubChem CID 158906853) has the molecular formula C74H81N5OS5 and a molecular weight of 1216.83 g/mol. Its IUPAC name is benzene;1,3-benzothiazole;1-benzothiophene;cyclohexene;cyclopentene;furan;naphthalene;piperidine;pyridine;1H-pyrrole;3H-pyrrole;thieno[3,2-b]thiophene;thiophene.

Molecular Properties

Compound Namebenzene;1,3-benzothiazole;1-benzothiophene;cyclohexene;cyclopentene;furan;naphthalene;piperidine;pyridine;1H-pyrrole;3H-pyrrole;thieno[3,2-b]thiophene;thiophene
PubChem CID158906853
Molecular FormulaC74H81N5OS5
Molecular Weight1216.83 g/mol
Exact Mass1215.50
IUPAC Namebenzene;1,3-benzothiazole;1-benzothiophene;cyclohexene;cyclopentene;furan;naphthalene;piperidine;pyridine;1H-pyrrole;3H-pyrrole;thieno[3,2-b]thiophene;thiophene
SMILESC1=CCCC1.C1=CCCCC1.C1=CN=CC1.C1CCNCC1.c1cc2sccc2s1.c1cc[nH]c1.c1ccc2ccccc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccccc1.c1ccncc1.c1ccoc1.c1ccsc1
InChIInChI=1S/C10H8.C8H6S.C7H5NS.C6H4S2.C6H10.C6H6.C5H11N.C5H5N.C5H8.2C4H5N.C4H4O.C4H4S/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-3-7-6-2-4-8-5(1)6;4*1-2-4-6-5-3-1;5*1-2-4-5-3-1/h1-8H;1-6H;1-5H;1-4H;1-2H,3-6H2;1-6H;6H,1-5H2;1-5H;1-2H,3-5H2;1,3-4H,2H2;1-5H;2*1-4H
InChIKeyJGDNZIOFNLBOFF-UHFFFAOYSA-N
XLogP23.39
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001216.83
LogP ≤ 523.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze benzene;1,3-benzothiazole;1-benzothiophene;cyclohexene;cyclopentene;furan;naphthalene;piperidine;pyridine;1H-pyrrole;3H-pyrrole;thieno[3,2-b]thiophene;thiophene with MolForge

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Related Compounds

1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-indole;2H-isoindole
CID 69494068
1-benzofuran;1,3-benzothiazole;1-benzothiophene;furan;1H-indole;pyridine;1H-pyrrole;quinoline;1,3-thiazole;thiophene
CID 157103656
benzene;1-benzofuran;2-benzofuran;1-benzothiophene;2-benzothiophene;furan;1H-indole;2H-isoindole;naphthalene;1H-pyrrole;thiophene
CID 157421849
furan;1H-indole;pyridine;1,3-thiazole;thiophene;1,3,5-triazine
CID 157423433
benzene;1-benzofuran;1-benzothiophene;2,3-dihydrofuran;2,3-dihydrothiophene;2,2-dimethylindene-1,3-dione;ethane;1H-indene;1H-indole;methane;2-methyl-1,3-benzothiazole;1-methyl-2,3-dihydroindole;2-methylisoindole-1,3-dione;naphthalene;pyridine
CID 157606196
1-benzofuran;1-benzothiophene;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indole;isoquinoline;nonakis(2-methylpropane);quinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline
CID 157734836
benzene;1-benzofuran;1-benzothiophene;2,3-dihydro-1H-indene;1,2-dihydronaphthalene;1H-indene;1H-indole;isoquinoline;methane;naphthalene;quinoline;1,2,3,4-tetrahydronaphthalene;thiophene
CID 157841517
benzene;1-benzofuran;1-benzothiophene;ethane;furan;1H-indole;pyridine;1H-pyrrole;thiophene
CID 157845130
benzene;1-benzofuran;1-benzothiophene;2,3-dihydro-1H-indene;1,2-dihydronaphthalene;1H-indene;1H-indole;isoquinoline;naphthalene;quinoline;1,2,3,4-tetrahydronaphthalene;thiophene
CID 157860752
1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-indole;1H-isoindol-2-ium
CID 157874249
methane;2-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;2-propan-2-ylfuran;3-propan-2-yl-1H-indene;2-propan-2-yl-1H-indole;3-propan-2-ylisoquinoline;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-yl-1H-pyrrole;3-propan-2-ylquinoline;2-propan-2-ylthiophene
CID 157973826
2-methylfuran;1-methylindole;1-methylpyrrole;2-methyl-1H-pyrrole;2-methylquinoline;7-methylquinoline;2-methylthiophene
CID 158047245

Frequently Asked Questions

What is the IUPAC name of benzene;1,3-benzothiazole;1-benzothiophene;cyclohexene;cyclopentene;furan;naphthalene;piperidine;pyridine;1H-pyrrole;3H-pyrrole;thieno[3,2-b]thiophene;thiophene?
The IUPAC name of benzene;1,3-benzothiazole;1-benzothiophene;cyclohexene;cyclopentene;furan;naphthalene;piperidine;pyridine;1H-pyrrole;3H-pyrrole;thieno[3,2-b]thiophene;thiophene (CID 158906853) is benzene;1,3-benzothiazole;1-benzothiophene;cyclohexene;cyclopentene;furan;naphthalene;piperidine;pyridine;1H-pyrrole;3H-pyrrole;thieno[3,2-b]thiophene;thiophene.
What is the SMILES notation for benzene;1,3-benzothiazole;1-benzothiophene;cyclohexene;cyclopentene;furan;naphthalene;piperidine;pyridine;1H-pyrrole;3H-pyrrole;thieno[3,2-b]thiophene;thiophene?
The canonical SMILES for benzene;1,3-benzothiazole;1-benzothiophene;cyclohexene;cyclopentene;furan;naphthalene;piperidine;pyridine;1H-pyrrole;3H-pyrrole;thieno[3,2-b]thiophene;thiophene is C1=CCCC1.C1=CCCCC1.C1=CN=CC1.C1CCNCC1.c1cc2sccc2s1.c1cc[nH]c1.c1ccc2ccccc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccccc1.c1ccncc1.c1ccoc1.c1ccsc1.
What is the InChIKey of benzene;1,3-benzothiazole;1-benzothiophene;cyclohexene;cyclopentene;furan;naphthalene;piperidine;pyridine;1H-pyrrole;3H-pyrrole;thieno[3,2-b]thiophene;thiophene?
The InChIKey is JGDNZIOFNLBOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8.C8H6S.C7H5NS.C6H4S2.C6H10.C6H6.C5H11N.C5H5N.C5H8.2C4H5N.C4H4O.C4H4S/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-3-7-6-2-4-8-5(1)6;4*1-2-4-6-5-3-1;5*1-2-4-5-3-1/h1-8H;1-6H;1-5H;1-4H;1-2H,3-6H2;1-6H;6H,1-5H2;1-5H;1-2H,3-5H2;1,3-4H,2H2;1-5H;2*1-4H.
What are the key properties of benzene;1,3-benzothiazole;1-benzothiophene;cyclohexene;cyclopentene;furan;naphthalene;piperidine;pyridine;1H-pyrrole;3H-pyrrole;thieno[3,2-b]thiophene;thiophene?
benzene;1,3-benzothiazole;1-benzothiophene;cyclohexene;cyclopentene;furan;naphthalene;piperidine;pyridine;1H-pyrrole;3H-pyrrole;thieno[3,2-b]thiophene;thiophene has a molecular weight of 1216.83 g/mol, XLogP of 23.39, 0 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1,3-benzothiazole;1-benzothiophene;cyclohexene;cyclopentene;furan;naphthalene;piperidine;pyridine;1H-pyrrole;3H-pyrrole;thieno[3,2-b]thiophene;thiophene is sourced from PubChem (CID 158906853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).