Question 1

What is the IUPAC name of 1H-benzimidazole;1-benzothiophene;furan;1H-imidazole;1H-indole;methane;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;tris(pyrimidine);1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;2H-triazole?

Accepted Answer

The IUPAC name of 1H-benzimidazole;1-benzothiophene;furan;1H-imidazole;1H-indole;methane;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;tris(pyrimidine);1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;2H-triazole (CID 161092012) is 1H-benzimidazole;1-benzothiophene;furan;1H-imidazole;1H-indole;methane;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;tris(pyrimidine);1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;2H-triazole.

Question 2

What is the SMILES notation for 1H-benzimidazole;1-benzothiophene;furan;1H-imidazole;1H-indole;methane;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;tris(pyrimidine);1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;2H-triazole?

Accepted Answer

The canonical SMILES for 1H-benzimidazole;1-benzothiophene;furan;1H-imidazole;1H-indole;methane;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;tris(pyrimidine);1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;2H-triazole is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.c1c[nH]cn1.c1cc2sccc2s1.c1cc[nH]c1.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2nccnc2c1.c1ccc2sccc2c1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cn[nH]n1.c1cnccn1.c1cncnc1.c1cncnc1.c1cncnc1.c1cnoc1.c1cnsc1.c1cocn1.c1cscn1.

Question 3

What is the InChIKey of 1H-benzimidazole;1-benzothiophene;furan;1H-imidazole;1H-indole;methane;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;tris(pyrimidine);1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;2H-triazole?

Accepted Answer

The InChIKey is UHHNRTNIEAUNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2.C8H7N.C8H6S.C7H6N2.C6H4S2.C5H5N.5C4H4N2.C4H5N.C4H4O.C4H4S.2C3H4N2.2C3H3NO.2C3H3NS.C2H3N3.18CH4/c1-2-4-8-7(3-1)9-5-6-10-8;2*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;1-2-4-6-5-3-1;1-2-6-4-3-5-1;3*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;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;2*1-2-4-5-3-1;;;;;;;;;;;;;;;;;;/h1-6H;1-6,9H;1-6H;1-5H,(H,8,9);1-4H;1-5H;5*1-4H;1-5H;2*1-4H;2*1-3H,(H,4,5);4*1-3H;1-2H,(H,3,4,5);18*1H4.

Question 4

What are the key properties of 1H-benzimidazole;1-benzothiophene;furan;1H-imidazole;1H-indole;methane;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;tris(pyrimidine);1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;2H-triazole?

Accepted Answer

1H-benzimidazole;1-benzothiophene;furan;1H-imidazole;1H-indole;methane;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;tris(pyrimidine);1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;2H-triazole has a molecular weight of 2141.12 g/mol, XLogP of 34.44, 0 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 1H-benzimidazole;1-benzothiophene;furan;1H-imidazole;1H-indole;methane;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;tris(pyrimidine);1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;2H-triazole is sourced from PubChem (CID 161092012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	1H-benzimidazole;1-benzothiophene;furan;1H-imidazole;1H-indole;methane;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;tris(pyrimidine);1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;2H-triazole
PubChem CID	161092012
Molecular Formula	C112H162N28O3S6
Molecular Weight	2141.12 g/mol
Exact Mass	2139.17
IUPAC Name	1H-benzimidazole;1-benzothiophene;furan;1H-imidazole;1H-indole;methane;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;tris(pyrimidine);1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;2H-triazole
SMILES	C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.c1c[nH]cn1.c1cc2sccc2s1.c1cc[nH]c1.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2nccnc2c1.c1ccc2sccc2c1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cn[nH]n1.c1cnccn1.c1cncnc1.c1cncnc1.c1cncnc1.c1cnoc1.c1cnsc1.c1cocn1.c1cscn1
InChI	InChI=1S/C8H6N2.C8H7N.C8H6S.C7H6N2.C6H4S2.C5H5N.5C4H4N2.C4H5N.C4H4O.C4H4S.2C3H4N2.2C3H3NO.2C3H3NS.C2H3N3.18CH4/c1-2-4-8-7(3-1)9-5-6-10-8;21-2-4-8-7(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;1-2-4-6-5-3-1;1-2-6-4-3-5-1;31-2-5-4-6-3-1;1-2-4-6-5-3-1;31-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;21-2-4-5-3-1;;;;;;;;;;;;;;;;;;/h1-6H;1-6,9H;1-6H;1-5H,(H,8,9);1-4H;1-5H;51-4H;1-5H;21-4H;21-3H,(H,4,5);41-3H;1-2H,(H,3,4,5);18*1H4
InChIKey	UHHNRTNIEAUNHR-UHFFFAOYSA-N
XLogP	34.44
TPSA	417.74 Å²
H-Bond Donors	6
H-Bond Acceptors	31
Rotatable Bonds
Heavy Atoms	149
Complexity	—

Rule	Value
MW ≤ 500	2141.12
LogP ≤ 5	34.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	31

1H-benzimidazole;1-benzothiophene;furan;1H-imidazole;1H-indole;methane;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;tris(pyrimidine);1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;2H-triazole

About 1H-benzimidazole;1-benzothiophene;furan;1H-imidazole;1H-indole;methane;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;tris(pyrimidine);1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;2H-triazole

Molecular Properties

Lipinski Rule of Five

Analyze 1H-benzimidazole;1-benzothiophene;furan;1H-imidazole;1H-indole;methane;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;tris(pyrimidine);1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;2H-triazole with MolForge

Related Compounds

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