2,1,3-benzothiadiazole;1-benzothiophene;9H-carbazole;4H-cyclopenta[b]furan;dibenzofuran;dibenzothiophene;1,4-dihydrocyclopenta[b]pyrrole;furo[3,2-b]furan;thieno[3,2-b]furan;thieno[3,2-b]thiophene

C82H60N4O5S6 — CID 157228594

IUPAC2,1,3-benzothiadiazole;1-benzothiophene;9H-carbazole;4H-cyclopenta[b]furan;dibenzofuran;dibenzothiophene;1,4-dihydrocyclopenta[b]pyrrole;furo[3,2-b]furan;thieno[3,2-b]furan;thieno[3,2-b]thiophene
SMILESC1=Cc2[nH]ccc2C1.C1=Cc2occc2C1.c1cc2occc2o1.c1cc2sccc2o1.c1cc2sccc2s1.c1ccc2c(c1)[nH]c1ccccc12.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12.c1ccc2nsnc2c1.c1ccc2sccc2c1
InChIInChI=1S/C12H9N.C12H8O.C12H8S.C8H6S.C7H7N.C7H6O.C6H4N2S.C6H4O2.C6H4OS.C6H4S2/c3*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-4-8-7(3-1)5-6-9-8;2*1-2-6-4-5-8-7(6)3-1;1-2-4-6-5(3-1)7-9-8-6;1-3-7-6-2-4-8-5(1)6;1-3-7-5-2-4-8-6(1)5;1-3-7-6-2-4-8-5(1)6/h1-8,13H;2*1-8H;1-6H;1,3-5,8H,2H2;1,3-5H,2H2;1-4H;3*1-4H
InChIKeyATVOUDKZJGULNM-UHFFFAOYSA-N
MW1373.81 g/mol
LogP26.47
Rot. Bonds

About 2,1,3-benzothiadiazole;1-benzothiophene;9H-carbazole;4H-cyclopenta[b]furan;dibenzofuran;dibenzothiophene;1,4-dihydrocyclopenta[b]pyrrole;furo[3,2-b]furan;thieno[3,2-b]furan;thieno[3,2-b]thiophene

2,1,3-benzothiadiazole;1-benzothiophene;9H-carbazole;4H-cyclopenta[b]furan;dibenzofuran;dibenzothiophene;1,4-dihydrocyclopenta[b]pyrrole;furo[3,2-b]furan;thieno[3,2-b]furan;thieno[3,2-b]thiophene (PubChem CID 157228594) has the molecular formula C82H60N4O5S6 and a molecular weight of 1373.81 g/mol. Its IUPAC name is 2,1,3-benzothiadiazole;1-benzothiophene;9H-carbazole;4H-cyclopenta[b]furan;dibenzofuran;dibenzothiophene;1,4-dihydrocyclopenta[b]pyrrole;furo[3,2-b]furan;thieno[3,2-b]furan;thieno[3,2-b]thiophene.

Molecular Properties

Compound Name2,1,3-benzothiadiazole;1-benzothiophene;9H-carbazole;4H-cyclopenta[b]furan;dibenzofuran;dibenzothiophene;1,4-dihydrocyclopenta[b]pyrrole;furo[3,2-b]furan;thieno[3,2-b]furan;thieno[3,2-b]thiophene
PubChem CID157228594
Molecular FormulaC82H60N4O5S6
Molecular Weight1373.81 g/mol
Exact Mass1372.29
IUPAC Name2,1,3-benzothiadiazole;1-benzothiophene;9H-carbazole;4H-cyclopenta[b]furan;dibenzofuran;dibenzothiophene;1,4-dihydrocyclopenta[b]pyrrole;furo[3,2-b]furan;thieno[3,2-b]furan;thieno[3,2-b]thiophene
SMILESC1=Cc2[nH]ccc2C1.C1=Cc2occc2C1.c1cc2occc2o1.c1cc2sccc2o1.c1cc2sccc2s1.c1ccc2c(c1)[nH]c1ccccc12.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12.c1ccc2nsnc2c1.c1ccc2sccc2c1
InChIInChI=1S/C12H9N.C12H8O.C12H8S.C8H6S.C7H7N.C7H6O.C6H4N2S.C6H4O2.C6H4OS.C6H4S2/c3*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-4-8-7(3-1)5-6-9-8;2*1-2-6-4-5-8-7(6)3-1;1-2-4-6-5(3-1)7-9-8-6;1-3-7-6-2-4-8-5(1)6;1-3-7-5-2-4-8-6(1)5;1-3-7-6-2-4-8-5(1)6/h1-8,13H;2*1-8H;1-6H;1,3-5,8H,2H2;1,3-5H,2H2;1-4H;3*1-4H
InChIKeyATVOUDKZJGULNM-UHFFFAOYSA-N
XLogP26.47
TPSA123.06 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001373.81
LogP ≤ 526.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 2,1,3-benzothiadiazole;1-benzothiophene;9H-carbazole;4H-cyclopenta[b]furan;dibenzofuran;dibenzothiophene;1,4-dihydrocyclopenta[b]pyrrole;furo[3,2-b]furan;thieno[3,2-b]furan;thieno[3,2-b]thiophene with MolForge

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Related Compounds

2,1,3-benzothiadiazole;1-benzothiophene;9H-carbazole;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;furo[3,2-b]furan;thieno[3,2-b]furan;thieno[3,2-b]thiophene
CID 157220917
benzene;1-benzofuran;2-benzofuran;1-benzothiophene;2-benzothiophene;furan;1H-indole;2H-isoindole;naphthalene;1H-pyrrole;thiophene
CID 157421849
benzene;1-benzofuran;1-benzothiophene;ethane;furan;1H-indole;pyridine;1H-pyrrole;thiophene
CID 157845130
1-benzofuran;benzo[h]quinoline;[1]benzothiolo[3,2-b][1]benzothiole;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,22-undecaene;furo[3,2-b]furan;1H-indole;1,3-thiazole;[1,3]thiazolo[5,4-d][1,3]thiazole;thieno[3,2-b]thiophene
CID 158009289
1-benzofuran;benzo[h]quinoline;[1]benzothiolo[3,2-b][1]benzothiole;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,22-undecaene;furan;furo[3,2-b]furan;1H-indole;1,3-thiazole;[1,3]thiazolo[5,4-d][1,3]thiazole;thieno[3,2-b]thiophene
CID 158019941
acridine;1-benzofuran;2,1,3-benzothiadiazole;1-benzothiophene;4H-cyclopenta[b]furan;dibenzofuran;1,4-dihydrocyclopenta[b]pyrrole;furo[3,2-b]furan;1H-indole;phenazine;thieno[3,2-b]furan;thieno[3,2-b]thiophene
CID 158035967
acridine;4H-1,4-benzothiazine;1-benzothiophene;9H-carbazole;dibenzofuran;dibenzothiophene;ethane;4-methyl-1,4-benzothiazine;9-methylcarbazole;1-methylindole;quinoxaline
CID 158168978
1-benzofuran;1-benzothiophene;1-tert-butyl-3-iodoindole;ethane;1H-indole;2-iodo-1-benzofuran;2-iodo-1-benzothiophene;3-iodo-1H-indole;sulfane
CID 158461560
1-benzofuran;1-benzothiophene;4H-cyclopenta[b]furan;1,4-dihydrocyclopenta[b]pyrrole;furo[3,2-b]furan;furo[2,3-b]pyridine;furo[2,3-c]pyridine;1H-indole;thieno[3,2-b]furan;thieno[3,2-b]thiophene
CID 158749436
1-benzothiophene;9H-carbazole;4H-cyclopenta[b]furan;4H-cyclopenta[b]thiophene;dibenzothiophene;9,10-dihydrophenanthrene;9H-fluorene;1H-indole;thieno[3,2-b]furan;thieno[3,2-b]thiophene
CID 158787301
1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1-benzothiophene;1,3-benzoxathiole;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indole;1H-indole
CID 159028879
acridine;1-benzofuran;4H-cyclopenta[b]furan;1,4-dihydrocyclopenta[b]pyrrole;furo[3,2-b]furan;1H-indole;isoquinoline;phenazine;quinoxaline
CID 159149847

Frequently Asked Questions

What is the IUPAC name of 2,1,3-benzothiadiazole;1-benzothiophene;9H-carbazole;4H-cyclopenta[b]furan;dibenzofuran;dibenzothiophene;1,4-dihydrocyclopenta[b]pyrrole;furo[3,2-b]furan;thieno[3,2-b]furan;thieno[3,2-b]thiophene?
The IUPAC name of 2,1,3-benzothiadiazole;1-benzothiophene;9H-carbazole;4H-cyclopenta[b]furan;dibenzofuran;dibenzothiophene;1,4-dihydrocyclopenta[b]pyrrole;furo[3,2-b]furan;thieno[3,2-b]furan;thieno[3,2-b]thiophene (CID 157228594) is 2,1,3-benzothiadiazole;1-benzothiophene;9H-carbazole;4H-cyclopenta[b]furan;dibenzofuran;dibenzothiophene;1,4-dihydrocyclopenta[b]pyrrole;furo[3,2-b]furan;thieno[3,2-b]furan;thieno[3,2-b]thiophene.
What is the SMILES notation for 2,1,3-benzothiadiazole;1-benzothiophene;9H-carbazole;4H-cyclopenta[b]furan;dibenzofuran;dibenzothiophene;1,4-dihydrocyclopenta[b]pyrrole;furo[3,2-b]furan;thieno[3,2-b]furan;thieno[3,2-b]thiophene?
The canonical SMILES for 2,1,3-benzothiadiazole;1-benzothiophene;9H-carbazole;4H-cyclopenta[b]furan;dibenzofuran;dibenzothiophene;1,4-dihydrocyclopenta[b]pyrrole;furo[3,2-b]furan;thieno[3,2-b]furan;thieno[3,2-b]thiophene is C1=Cc2[nH]ccc2C1.C1=Cc2occc2C1.c1cc2occc2o1.c1cc2sccc2o1.c1cc2sccc2s1.c1ccc2c(c1)[nH]c1ccccc12.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12.c1ccc2nsnc2c1.c1ccc2sccc2c1.
What is the InChIKey of 2,1,3-benzothiadiazole;1-benzothiophene;9H-carbazole;4H-cyclopenta[b]furan;dibenzofuran;dibenzothiophene;1,4-dihydrocyclopenta[b]pyrrole;furo[3,2-b]furan;thieno[3,2-b]furan;thieno[3,2-b]thiophene?
The InChIKey is ATVOUDKZJGULNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N.C12H8O.C12H8S.C8H6S.C7H7N.C7H6O.C6H4N2S.C6H4O2.C6H4OS.C6H4S2/c3*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-4-8-7(3-1)5-6-9-8;2*1-2-6-4-5-8-7(6)3-1;1-2-4-6-5(3-1)7-9-8-6;1-3-7-6-2-4-8-5(1)6;1-3-7-5-2-4-8-6(1)5;1-3-7-6-2-4-8-5(1)6/h1-8,13H;2*1-8H;1-6H;1,3-5,8H,2H2;1,3-5H,2H2;1-4H;3*1-4H.
What are the key properties of 2,1,3-benzothiadiazole;1-benzothiophene;9H-carbazole;4H-cyclopenta[b]furan;dibenzofuran;dibenzothiophene;1,4-dihydrocyclopenta[b]pyrrole;furo[3,2-b]furan;thieno[3,2-b]furan;thieno[3,2-b]thiophene?
2,1,3-benzothiadiazole;1-benzothiophene;9H-carbazole;4H-cyclopenta[b]furan;dibenzofuran;dibenzothiophene;1,4-dihydrocyclopenta[b]pyrrole;furo[3,2-b]furan;thieno[3,2-b]furan;thieno[3,2-b]thiophene has a molecular weight of 1373.81 g/mol, XLogP of 26.47, 0 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1,3-benzothiadiazole;1-benzothiophene;9H-carbazole;4H-cyclopenta[b]furan;dibenzofuran;dibenzothiophene;1,4-dihydrocyclopenta[b]pyrrole;furo[3,2-b]furan;thieno[3,2-b]furan;thieno[3,2-b]thiophene is sourced from PubChem (CID 157228594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).