1H-benzimidazole;1,3-benzothiazole;cyclopenta-1,3-diene;furan;imidazo[1,2-a]pyrazine;imidazo[1,2-b]pyridazine;2H-indene;1H-indole;methane;pyrazine;pyrazolo[1,5-a]pyrimidine;pyridazine;pyridine;pyrimidine;3H-pyrrole;1,3-thiazole;thiophene
C97H112N22O2S3 — CID 158900507
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1H-benzimidazole;1,3-benzothiazole;cyclopenta-1,3-diene;furan;imidazo[1,2-a]pyrazine;imidazo[1,2-b]pyridazine;2H-indene;1H-indole;methane;pyrazine;pyrazolo[1,5-a]pyrimidine;pyridazine;pyridine;pyrimidine;3H-pyrrole;1,3-thiazole;thiophene
SMILESC.C.C.C.C.C.C.C1=CCC=C1.C1=CN=CC1.C1=c2ccccc2=CC1.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2scnc2c1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccoc1.c1ccsc1.c1cn2ccnc2cn1.c1cnc2ccnn2c1.c1cnccn1.c1cncnc1.c1cnn2ccnc2c1.c1cscn1
InChIInChI=1S/C9H8.C8H7N.C7H6N2.C7H5NS.3C6H5N3.C5H5N.C5H6.3C4H4N2.C4H5N.2C4H4O.C4H4S.C3H3NS.7CH4/c1-2-5-9-7-3-6-8(9)4-1;1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;1-3-9-4-2-8-6(9)5-7-1;1-3-7-6-2-4-8-9(6)5-1;1-2-6-7-4-5-9(6)8-3-1;1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;4*1-2-4-5-3-1;1-2-5-3-4-1;;;;;;;/h1-2,4-7H,3H2;1-6,9H;1-5H,(H,8,9);4*1-5H;1-5H;1-4H,5H2;3*1-4H;1,3-4H,2H2;3*1-4H;1-3H;7*1H4
InChIKeyJFJPFSAWCAUVJE-UHFFFAOYSA-N
MW1714.32 g/mol
LogP23.76
Rot. Bonds
About 1H-benzimidazole;1,3-benzothiazole;cyclopenta-1,3-diene;furan;imidazo[1,2-a]pyrazine;imidazo[1,2-b]pyridazine;2H-indene;1H-indole;methane;pyrazine;pyrazolo[1,5-a]pyrimidine;pyridazine;pyridine;pyrimidine;3H-pyrrole;1,3-thiazole;thiophene
1H-benzimidazole;1,3-benzothiazole;cyclopenta-1,3-diene;furan;imidazo[1,2-a]pyrazine;imidazo[1,2-b]pyridazine;2H-indene;1H-indole;methane;pyrazine;pyrazolo[1,5-a]pyrimidine;pyridazine;pyridine;pyrimidine;3H-pyrrole;1,3-thiazole;thiophene (PubChem CID 158900507) has the molecular formula C97H112N22O2S3 and a molecular weight of 1714.32 g/mol. Its IUPAC name is 1H-benzimidazole;1,3-benzothiazole;cyclopenta-1,3-diene;furan;imidazo[1,2-a]pyrazine;imidazo[1,2-b]pyridazine;2H-indene;1H-indole;methane;pyrazine;pyrazolo[1,5-a]pyrimidine;pyridazine;pyridine;pyrimidine;3H-pyrrole;1,3-thiazole;thiophene.
Molecular Properties
| Compound Name | 1H-benzimidazole;1,3-benzothiazole;cyclopenta-1,3-diene;furan;imidazo[1,2-a]pyrazine;imidazo[1,2-b]pyridazine;2H-indene;1H-indole;methane;pyrazine;pyrazolo[1,5-a]pyrimidine;pyridazine;pyridine;pyrimidine;3H-pyrrole;1,3-thiazole;thiophene |
|---|---|
| PubChem CID | 158900507 |
| Molecular Formula | C97H112N22O2S3 |
| Molecular Weight | 1714.32 g/mol |
| Exact Mass | 1712.85 |
| IUPAC Name | 1H-benzimidazole;1,3-benzothiazole;cyclopenta-1,3-diene;furan;imidazo[1,2-a]pyrazine;imidazo[1,2-b]pyridazine;2H-indene;1H-indole;methane;pyrazine;pyrazolo[1,5-a]pyrimidine;pyridazine;pyridine;pyrimidine;3H-pyrrole;1,3-thiazole;thiophene |
| SMILES | C.C.C.C.C.C.C.C1=CCC=C1.C1=CN=CC1.C1=c2ccccc2=CC1.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2scnc2c1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccoc1.c1ccsc1.c1cn2ccnc2cn1.c1cnc2ccnn2c1.c1cnccn1.c1cncnc1.c1cnn2ccnc2c1.c1cscn1 |
| InChI | InChI=1S/C9H8.C8H7N.C7H6N2.C7H5NS.3C6H5N3.C5H5N.C5H6.3C4H4N2.C4H5N.2C4H4O.C4H4S.C3H3NS.7CH4/c1-2-5-9-7-3-6-8(9)4-1;1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;1-3-9-4-2-8-6(9)5-7-1;1-3-7-6-2-4-8-9(6)5-1;1-2-6-7-4-5-9(6)8-3-1;1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;4*1-2-4-5-3-1;1-2-5-3-4-1;;;;;;;/h1-2,4-7H,3H2;1-6,9H;1-5H,(H,8,9);4*1-5H;1-5H;1-4H,5H2;3*1-4H;1,3-4H,2H2;3*1-4H;1-3H;7*1H4 |
| InChIKey | JFJPFSAWCAUVJE-UHFFFAOYSA-N |
| XLogP | 23.76 |
| TPSA | 289.69 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | |
| Heavy Atoms | 124 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1714.32 |
| LogP ≤ 5 | 23.76 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 25 |
Frequently Asked Questions
What is the IUPAC name of 1H-benzimidazole;1,3-benzothiazole;cyclopenta-1,3-diene;furan;imidazo[1,2-a]pyrazine;imidazo[1,2-b]pyridazine;2H-indene;1H-indole;methane;pyrazine;pyrazolo[1,5-a]pyrimidine;pyridazine;pyridine;pyrimidine;3H-pyrrole;1,3-thiazole;thiophene?
The IUPAC name of 1H-benzimidazole;1,3-benzothiazole;cyclopenta-1,3-diene;furan;imidazo[1,2-a]pyrazine;imidazo[1,2-b]pyridazine;2H-indene;1H-indole;methane;pyrazine;pyrazolo[1,5-a]pyrimidine;pyridazine;pyridine;pyrimidine;3H-pyrrole;1,3-thiazole;thiophene (CID 158900507) is 1H-benzimidazole;1,3-benzothiazole;cyclopenta-1,3-diene;furan;imidazo[1,2-a]pyrazine;imidazo[1,2-b]pyridazine;2H-indene;1H-indole;methane;pyrazine;pyrazolo[1,5-a]pyrimidine;pyridazine;pyridine;pyrimidine;3H-pyrrole;1,3-thiazole;thiophene.
What is the SMILES notation for 1H-benzimidazole;1,3-benzothiazole;cyclopenta-1,3-diene;furan;imidazo[1,2-a]pyrazine;imidazo[1,2-b]pyridazine;2H-indene;1H-indole;methane;pyrazine;pyrazolo[1,5-a]pyrimidine;pyridazine;pyridine;pyrimidine;3H-pyrrole;1,3-thiazole;thiophene?
The canonical SMILES for 1H-benzimidazole;1,3-benzothiazole;cyclopenta-1,3-diene;furan;imidazo[1,2-a]pyrazine;imidazo[1,2-b]pyridazine;2H-indene;1H-indole;methane;pyrazine;pyrazolo[1,5-a]pyrimidine;pyridazine;pyridine;pyrimidine;3H-pyrrole;1,3-thiazole;thiophene is C.C.C.C.C.C.C.C1=CCC=C1.C1=CN=CC1.C1=c2ccccc2=CC1.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2scnc2c1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccoc1.c1ccsc1.c1cn2ccnc2cn1.c1cnc2ccnn2c1.c1cnccn1.c1cncnc1.c1cnn2ccnc2c1.c1cscn1.
What is the InChIKey of 1H-benzimidazole;1,3-benzothiazole;cyclopenta-1,3-diene;furan;imidazo[1,2-a]pyrazine;imidazo[1,2-b]pyridazine;2H-indene;1H-indole;methane;pyrazine;pyrazolo[1,5-a]pyrimidine;pyridazine;pyridine;pyrimidine;3H-pyrrole;1,3-thiazole;thiophene?
The InChIKey is JFJPFSAWCAUVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8.C8H7N.C7H6N2.C7H5NS.3C6H5N3.C5H5N.C5H6.3C4H4N2.C4H5N.2C4H4O.C4H4S.C3H3NS.7CH4/c1-2-5-9-7-3-6-8(9)4-1;1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;1-3-9-4-2-8-6(9)5-7-1;1-3-7-6-2-4-8-9(6)5-1;1-2-6-7-4-5-9(6)8-3-1;1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;4*1-2-4-5-3-1;1-2-5-3-4-1;;;;;;;/h1-2,4-7H,3H2;1-6,9H;1-5H,(H,8,9);4*1-5H;1-5H;1-4H,5H2;3*1-4H;1,3-4H,2H2;3*1-4H;1-3H;7*1H4.
What are the key properties of 1H-benzimidazole;1,3-benzothiazole;cyclopenta-1,3-diene;furan;imidazo[1,2-a]pyrazine;imidazo[1,2-b]pyridazine;2H-indene;1H-indole;methane;pyrazine;pyrazolo[1,5-a]pyrimidine;pyridazine;pyridine;pyrimidine;3H-pyrrole;1,3-thiazole;thiophene?
1H-benzimidazole;1,3-benzothiazole;cyclopenta-1,3-diene;furan;imidazo[1,2-a]pyrazine;imidazo[1,2-b]pyridazine;2H-indene;1H-indole;methane;pyrazine;pyrazolo[1,5-a]pyrimidine;pyridazine;pyridine;pyrimidine;3H-pyrrole;1,3-thiazole;thiophene has a molecular weight of 1714.32 g/mol, XLogP of 23.76, 0 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;1,3-benzothiazole;cyclopenta-1,3-diene;furan;imidazo[1,2-a]pyrazine;imidazo[1,2-b]pyridazine;2H-indene;1H-indole;methane;pyrazine;pyrazolo[1,5-a]pyrimidine;pyridazine;pyridine;pyrimidine;3H-pyrrole;1,3-thiazole;thiophene is sourced from PubChem (CID 158900507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158900507 — identifiers, structure, computed properties (public domain)
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