1-benzothiophene;ethane;furan;1H-imidazole;1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;5H-tetrazole;1,2-thiazole;1,3-thiazole;1H-thieno[3,2-d]pyrazole;thiophene;1H-1,2,4-triazole

C92H158N24O2S5 — CID 157379124

IUPAC1-benzothiophene;ethane;furan;1H-imidazole;1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;5H-tetrazole;1,2-thiazole;1,3-thiazole;1H-thieno[3,2-d]pyrazole;thiophene;1H-1,2,4-triazole
SMILESC1N=NN=N1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1c[nH]cn1.c1cc2cn[nH]c2s1.c1cc[nH]c1.c1ccc2sccc2c1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cnccn1.c1cncnc1.c1cnoc1.c1cnsc1.c1cscn1.c1nc[nH]n1
InChIInChI=1S/C8H6S.C5H4N2S.C5H5N.3C4H4N2.C4H5N.C4H4O.C4H4S.2C3H4N2.C3H3NO.2C3H3NS.C2H3N3.16C2H6.CH2N4/c1-2-4-8-7(3-1)5-6-9-8;1-2-8-5-4(1)3-6-7-5;1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;3*1-2-4-5-3-1;1-2-5-3-4-1;2*1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-3-2-5-4-1;16*1-2;1-2-4-5-3-1/h1-6H;1-3H,(H,6,7);1-5H;3*1-4H;1-5H;2*1-4H;2*1-3H,(H,4,5);3*1-3H;1-2H,(H,3,4,5);16*1-2H3;1H2
InChIKeyBKQZAVSGQIXPST-UHFFFAOYSA-N
MW1792.78 g/mol
LogP31.86
Rot. Bonds

About 1-benzothiophene;ethane;furan;1H-imidazole;1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;5H-tetrazole;1,2-thiazole;1,3-thiazole;1H-thieno[3,2-d]pyrazole;thiophene;1H-1,2,4-triazole

1-benzothiophene;ethane;furan;1H-imidazole;1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;5H-tetrazole;1,2-thiazole;1,3-thiazole;1H-thieno[3,2-d]pyrazole;thiophene;1H-1,2,4-triazole (PubChem CID 157379124) has the molecular formula C92H158N24O2S5 and a molecular weight of 1792.78 g/mol. Its IUPAC name is 1-benzothiophene;ethane;furan;1H-imidazole;1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;5H-tetrazole;1,2-thiazole;1,3-thiazole;1H-thieno[3,2-d]pyrazole;thiophene;1H-1,2,4-triazole.

Molecular Properties

Compound Name1-benzothiophene;ethane;furan;1H-imidazole;1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;5H-tetrazole;1,2-thiazole;1,3-thiazole;1H-thieno[3,2-d]pyrazole;thiophene;1H-1,2,4-triazole
PubChem CID157379124
Molecular FormulaC92H158N24O2S5
Molecular Weight1792.78 g/mol
Exact Mass1791.16
IUPAC Name1-benzothiophene;ethane;furan;1H-imidazole;1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;5H-tetrazole;1,2-thiazole;1,3-thiazole;1H-thieno[3,2-d]pyrazole;thiophene;1H-1,2,4-triazole
SMILESC1N=NN=N1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1c[nH]cn1.c1cc2cn[nH]c2s1.c1cc[nH]c1.c1ccc2sccc2c1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cnccn1.c1cncnc1.c1cnoc1.c1cnsc1.c1cscn1.c1nc[nH]n1
InChIInChI=1S/C8H6S.C5H4N2S.C5H5N.3C4H4N2.C4H5N.C4H4O.C4H4S.2C3H4N2.C3H3NO.2C3H3NS.C2H3N3.16C2H6.CH2N4/c1-2-4-8-7(3-1)5-6-9-8;1-2-8-5-4(1)3-6-7-5;1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;3*1-2-4-5-3-1;1-2-5-3-4-1;2*1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-3-2-5-4-1;16*1-2;1-2-4-5-3-1/h1-6H;1-3H,(H,6,7);1-5H;3*1-4H;1-5H;2*1-4H;2*1-3H,(H,4,5);3*1-3H;1-2H,(H,3,4,5);16*1-2H3;1H2
InChIKeyBKQZAVSGQIXPST-UHFFFAOYSA-N
XLogP31.86
TPSA348.02 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001792.78
LogP ≤ 531.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Analyze 1-benzothiophene;ethane;furan;1H-imidazole;1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;5H-tetrazole;1,2-thiazole;1,3-thiazole;1H-thieno[3,2-d]pyrazole;thiophene;1H-1,2,4-triazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzothiophene;ethane;furan;1H-imidazole;1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;5H-tetrazole;1,2-thiazole;1,3-thiazole;1H-thieno[3,2-d]pyrazole;thiophene;1H-1,2,4-triazole?
The IUPAC name of 1-benzothiophene;ethane;furan;1H-imidazole;1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;5H-tetrazole;1,2-thiazole;1,3-thiazole;1H-thieno[3,2-d]pyrazole;thiophene;1H-1,2,4-triazole (CID 157379124) is 1-benzothiophene;ethane;furan;1H-imidazole;1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;5H-tetrazole;1,2-thiazole;1,3-thiazole;1H-thieno[3,2-d]pyrazole;thiophene;1H-1,2,4-triazole.
What is the SMILES notation for 1-benzothiophene;ethane;furan;1H-imidazole;1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;5H-tetrazole;1,2-thiazole;1,3-thiazole;1H-thieno[3,2-d]pyrazole;thiophene;1H-1,2,4-triazole?
The canonical SMILES for 1-benzothiophene;ethane;furan;1H-imidazole;1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;5H-tetrazole;1,2-thiazole;1,3-thiazole;1H-thieno[3,2-d]pyrazole;thiophene;1H-1,2,4-triazole is C1N=NN=N1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1c[nH]cn1.c1cc2cn[nH]c2s1.c1cc[nH]c1.c1ccc2sccc2c1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cnccn1.c1cncnc1.c1cnoc1.c1cnsc1.c1cscn1.c1nc[nH]n1.
What is the InChIKey of 1-benzothiophene;ethane;furan;1H-imidazole;1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;5H-tetrazole;1,2-thiazole;1,3-thiazole;1H-thieno[3,2-d]pyrazole;thiophene;1H-1,2,4-triazole?
The InChIKey is BKQZAVSGQIXPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6S.C5H4N2S.C5H5N.3C4H4N2.C4H5N.C4H4O.C4H4S.2C3H4N2.C3H3NO.2C3H3NS.C2H3N3.16C2H6.CH2N4/c1-2-4-8-7(3-1)5-6-9-8;1-2-8-5-4(1)3-6-7-5;1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;3*1-2-4-5-3-1;1-2-5-3-4-1;2*1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-3-2-5-4-1;16*1-2;1-2-4-5-3-1/h1-6H;1-3H,(H,6,7);1-5H;3*1-4H;1-5H;2*1-4H;2*1-3H,(H,4,5);3*1-3H;1-2H,(H,3,4,5);16*1-2H3;1H2.
What are the key properties of 1-benzothiophene;ethane;furan;1H-imidazole;1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;5H-tetrazole;1,2-thiazole;1,3-thiazole;1H-thieno[3,2-d]pyrazole;thiophene;1H-1,2,4-triazole?
1-benzothiophene;ethane;furan;1H-imidazole;1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;5H-tetrazole;1,2-thiazole;1,3-thiazole;1H-thieno[3,2-d]pyrazole;thiophene;1H-1,2,4-triazole has a molecular weight of 1792.78 g/mol, XLogP of 31.86, 0 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophene;ethane;furan;1H-imidazole;1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;5H-tetrazole;1,2-thiazole;1,3-thiazole;1H-thieno[3,2-d]pyrazole;thiophene;1H-1,2,4-triazole is sourced from PubChem (CID 157379124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).