1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;furan;1H-imidazole;1H-indene;3H-indole;isoquinoline;1,8-naphthyridine;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;2H-tetrazole;1,3-thiazole;thiophene

C122H108N26O5S4 — CID 157497418

IUPAC1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;furan;1H-imidazole;1H-indene;3H-indole;isoquinoline;1,8-naphthyridine;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;2H-tetrazole;1,3-thiazole;thiophene
SMILESC1=Cc2ccccc2C1.C1=Nc2ccccc2C1.c1c[nH]cn1.c1cc[nH]c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccncc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cnc2ncccc2c1.c1cnccn1.c1cncnc1.c1cnoc1.c1cocn1.c1cscn1.c1nn[nH]n1
InChIInChI=1S/2C9H7N.C9H8.2C8H6N2.C8H7N.C8H6O.C8H6S.C7H5NO.C7H5NS.C5H5N.2C4H4N2.C4H5N.C4H4O.C4H4S.2C3H4N2.2C3H3NO.C3H3NS.CH2N4/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-5-9-7-3-6-8(9)4-1;1-3-7-4-2-6-10-8(7)9-5-1;1-2-4-8-7(3-1)9-5-6-10-8;3*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;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;1-2-4-5-3-1/h2*1-7H;1-6H,7H2;2*1-6H;1-4,6H,5H2;2*1-6H;2*1-5H;1-5H;2*1-4H;1-5H;2*1-4H;2*1-3H,(H,4,5);3*1-3H;1H,(H,2,3,4,5)
InChIKeyBXZNSVMIJWSDMK-UHFFFAOYSA-N
MW2146.65 g/mol
LogP29.98
Rot. Bonds

About 1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;furan;1H-imidazole;1H-indene;3H-indole;isoquinoline;1,8-naphthyridine;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;2H-tetrazole;1,3-thiazole;thiophene

1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;furan;1H-imidazole;1H-indene;3H-indole;isoquinoline;1,8-naphthyridine;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;2H-tetrazole;1,3-thiazole;thiophene (PubChem CID 157497418) has the molecular formula C122H108N26O5S4 and a molecular weight of 2146.65 g/mol. Its IUPAC name is 1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;furan;1H-imidazole;1H-indene;3H-indole;isoquinoline;1,8-naphthyridine;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;2H-tetrazole;1,3-thiazole;thiophene.

Molecular Properties

Compound Name1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;furan;1H-imidazole;1H-indene;3H-indole;isoquinoline;1,8-naphthyridine;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;2H-tetrazole;1,3-thiazole;thiophene
PubChem CID157497418
Molecular FormulaC122H108N26O5S4
Molecular Weight2146.65 g/mol
Exact Mass2144.79
IUPAC Name1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;furan;1H-imidazole;1H-indene;3H-indole;isoquinoline;1,8-naphthyridine;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;2H-tetrazole;1,3-thiazole;thiophene
SMILESC1=Cc2ccccc2C1.C1=Nc2ccccc2C1.c1c[nH]cn1.c1cc[nH]c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccncc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cnc2ncccc2c1.c1cnccn1.c1cncnc1.c1cnoc1.c1cocn1.c1cscn1.c1nn[nH]n1
InChIInChI=1S/2C9H7N.C9H8.2C8H6N2.C8H7N.C8H6O.C8H6S.C7H5NO.C7H5NS.C5H5N.2C4H4N2.C4H5N.C4H4O.C4H4S.2C3H4N2.2C3H3NO.C3H3NS.CH2N4/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-5-9-7-3-6-8(9)4-1;1-3-7-4-2-6-10-8(7)9-5-1;1-2-4-8-7(3-1)9-5-6-10-8;3*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;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;1-2-4-5-3-1/h2*1-7H;1-6H,7H2;2*1-6H;1-4,6H,5H2;2*1-6H;2*1-5H;1-5H;2*1-4H;1-5H;2*1-4H;2*1-3H,(H,4,5);3*1-3H;1H,(H,2,3,4,5)
InChIKeyBXZNSVMIJWSDMK-UHFFFAOYSA-N
XLogP29.98
TPSA411.91 Ų
H-Bond Donors4
H-Bond Acceptors31
Rotatable Bonds
Heavy Atoms157
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002146.65
LogP ≤ 529.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1031

Analyze 1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;furan;1H-imidazole;1H-indene;3H-indole;isoquinoline;1,8-naphthyridine;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;2H-tetrazole;1,3-thiazole;thiophene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;furan;1H-imidazole;1H-indene;3H-indole;isoquinoline;1,8-naphthyridine;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;2H-tetrazole;1,3-thiazole;thiophene?
The IUPAC name of 1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;furan;1H-imidazole;1H-indene;3H-indole;isoquinoline;1,8-naphthyridine;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;2H-tetrazole;1,3-thiazole;thiophene (CID 157497418) is 1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;furan;1H-imidazole;1H-indene;3H-indole;isoquinoline;1,8-naphthyridine;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;2H-tetrazole;1,3-thiazole;thiophene.
What is the SMILES notation for 1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;furan;1H-imidazole;1H-indene;3H-indole;isoquinoline;1,8-naphthyridine;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;2H-tetrazole;1,3-thiazole;thiophene?
The canonical SMILES for 1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;furan;1H-imidazole;1H-indene;3H-indole;isoquinoline;1,8-naphthyridine;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;2H-tetrazole;1,3-thiazole;thiophene is C1=Cc2ccccc2C1.C1=Nc2ccccc2C1.c1c[nH]cn1.c1cc[nH]c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccncc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cnc2ncccc2c1.c1cnccn1.c1cncnc1.c1cnoc1.c1cocn1.c1cscn1.c1nn[nH]n1.
What is the InChIKey of 1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;furan;1H-imidazole;1H-indene;3H-indole;isoquinoline;1,8-naphthyridine;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;2H-tetrazole;1,3-thiazole;thiophene?
The InChIKey is BXZNSVMIJWSDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H7N.C9H8.2C8H6N2.C8H7N.C8H6O.C8H6S.C7H5NO.C7H5NS.C5H5N.2C4H4N2.C4H5N.C4H4O.C4H4S.2C3H4N2.2C3H3NO.C3H3NS.CH2N4/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-5-9-7-3-6-8(9)4-1;1-3-7-4-2-6-10-8(7)9-5-1;1-2-4-8-7(3-1)9-5-6-10-8;3*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;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;1-2-4-5-3-1/h2*1-7H;1-6H,7H2;2*1-6H;1-4,6H,5H2;2*1-6H;2*1-5H;1-5H;2*1-4H;1-5H;2*1-4H;2*1-3H,(H,4,5);3*1-3H;1H,(H,2,3,4,5).
What are the key properties of 1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;furan;1H-imidazole;1H-indene;3H-indole;isoquinoline;1,8-naphthyridine;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;2H-tetrazole;1,3-thiazole;thiophene?
1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;furan;1H-imidazole;1H-indene;3H-indole;isoquinoline;1,8-naphthyridine;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;2H-tetrazole;1,3-thiazole;thiophene has a molecular weight of 2146.65 g/mol, XLogP of 29.98, 0 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;furan;1H-imidazole;1H-indene;3H-indole;isoquinoline;1,8-naphthyridine;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;2H-tetrazole;1,3-thiazole;thiophene is sourced from PubChem (CID 157497418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).