1-benzofuran;1-benzothiophene;1,2,3-benzoxadiazole;4-tert-butyl-1,5-dimethyltriazole;5-tert-butyl-1,4-dimethyltriazole;2-tert-butylpyrimidine;cumene;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;ethane;furan;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;1-methylimidazole;(2-methylpropane);1-methylpyrazole;1-methylpyrrole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1-propan-2-yltetrazole;pyridine;quinoline;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene

C302H579N41O10S7 — CID 161223770

About 1-benzofuran;1-benzothiophene;1,2,3-benzoxadiazole;4-tert-butyl-1,5-dimethyltriazole;5-tert-butyl-1,4-dimethyltriazole;2-tert-butylpyrimidine;cumene;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;ethane;furan;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;1-methylimidazole;(2-methylpropane);1-methylpyrazole;1-methylpyrrole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1-propan-2-yltetrazole;pyridine;quinoline;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene

1-benzofuran;1-benzothiophene;1,2,3-benzoxadiazole;4-tert-butyl-1,5-dimethyltriazole;5-tert-butyl-1,4-dimethyltriazole;2-tert-butylpyrimidine;cumene;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;ethane;furan;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;1-methylimidazole;(2-methylpropane);1-methylpyrazole;1-methylpyrrole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1-propan-2-yltetrazole;pyridine;quinoline;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene (PubChem CID 161223770) has the molecular formula C302H579N41O10S7 and a molecular weight of 5169.70 g/mol. Its IUPAC name is 1-benzofuran;1-benzothiophene;1,2,3-benzoxadiazole;4-tert-butyl-1,5-dimethyltriazole;5-tert-butyl-1,4-dimethyltriazole;2-tert-butylpyrimidine;cumene;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;ethane;furan;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;1-methylimidazole;(2-methylpropane);1-methylpyrazole;1-methylpyrrole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1-propan-2-yltetrazole;pyridine;quinoline;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene.

Molecular Properties

• Compound Name: 1-benzofuran;1-benzothiophene;1,2,3-benzoxadiazole;4-tert-butyl-1,5-dimethyltriazole;5-tert-butyl-1,4-dimethyltriazole;2-tert-butylpyrimidine;cumene;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;ethane;furan;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;1-methylimidazole;(2-methylpropane);1-methylpyrazole;1-methylpyrrole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1-propan-2-yltetrazole;pyridine;quinoline;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene
• PubChem CID: 161223770
• Molecular Formula: C302H579N41O10S7
• Molecular Weight: 5169.70 g/mol
• Exact Mass: 5165.41
• IUPAC Name: 1-benzofuran;1-benzothiophene;1,2,3-benzoxadiazole;4-tert-butyl-1,5-dimethyltriazole;5-tert-butyl-1,4-dimethyltriazole;2-tert-butylpyrimidine;cumene;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;ethane;furan;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;1-methylimidazole;(2-methylpropane);1-methylpyrazole;1-methylpyrrole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1-propan-2-yltetrazole;pyridine;quinoline;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)c1ncccn1.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)c1ccccc1.CC(C)n1cnnn1.Cc1c(C(C)(C)C)nnn1C.Cc1nc2ccccc2o1.Cc1nnn(C)c1C(C)(C)C.Cc1noc2ccccc12.Cn1cccc1.Cn1cccn1.Cn1ccnc1.Cn1cncn1.Cn1cnnc1.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCS2.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2onnc2c1.c1ccc2sccc2c1.c1ccncc1.c1ccoc1.c1ccsc1.c1cnoc1.c1cnsc1.c1cocn1.c1cscn1.c1ncon1.c1ncsn1.c1nnco1.c1nncs1
• InChI: InChI=1S/C9H7N.C9H12.2C8H15N3.C8H12N2.2C8H7NO.C8H8O.C8H6O.C8H8S.C8H6S.C6H4N2O.C5H7N.C5H5N.C4H8N4.2C4H6N2.C4H4O.C4H4S.24C4H10.2C3H5N3.2C3H3NO.2C3H3NS.2C2H2N2O.2C2H2N2S.27C2H6/c1-2-6-9-8(4-1)5-3-7-10-9;1-8(2)9-6-4-3-5-7-9;1-6-7(8(2,3)4)9-10-11(6)5;1-6-7(8(2,3)4)11(5)10-9-6;1-8(2,3)7-9-5-4-6-10-7;1-6-9-7-4-2-3-5-8(7)10-6;1-6-7-4-2-3-5-8(7)10-9-6;4*1-2-4-8-7(3-1)5-6-9-8;1-2-4-6-5(3-1)7-8-9-6;1-6-4-2-3-5-6;1-2-4-6-5-3-1;1-4(2)8-3-5-6-7-8;1-6-3-2-5-4-6;1-6-4-2-3-5-6;2*1-2-4-5-3-1;24*1-4(2)3;1-6-2-4-5-3-6;1-6-3-4-2-5-6;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-3-4-2-5-1;1-3-2-5-4-1;1-3-4-2-5-1;1-3-2-5-4-1;27*1-2/h1-7H;3-8H,1-2H3;2*1-5H3;4-6H,1-3H3;2*2-5H,1H3;1-4H,5-6H2;1-6H;1-4H,5-6H2;1-6H;1-4H;2-5H,1H3;1-5H;3-4H,1-2H3;2*2-4H,1H3;2*1-4H;24*4H,1-3H3;2*2-3H,1H3;4*1-3H;4*1-2H;27*1-2H3
• InChIKey: UXVXAUAXXHGFBA-UHFFFAOYSA-N
• XLogP: 102.76
• TPSA: 592.30 Ų
• H-Bond Acceptors: 58
• Rotatable Bonds: 2
• Heavy Atoms: 360
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	5169.70
LogP ≤ 5	102.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	58

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran;1-benzothiophene;1,2,3-benzoxadiazole;4-tert-butyl-1,5-dimethyltriazole;5-tert-butyl-1,4-dimethyltriazole;2-tert-butylpyrimidine;cumene;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;ethane;furan;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;1-methylimidazole;(2-methylpropane);1-methylpyrazole;1-methylpyrrole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1-propan-2-yltetrazole;pyridine;quinoline;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene?

The IUPAC name of 1-benzofuran;1-benzothiophene;1,2,3-benzoxadiazole;4-tert-butyl-1,5-dimethyltriazole;5-tert-butyl-1,4-dimethyltriazole;2-tert-butylpyrimidine;cumene;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;ethane;furan;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;1-methylimidazole;(2-methylpropane);1-methylpyrazole;1-methylpyrrole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1-propan-2-yltetrazole;pyridine;quinoline;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene (CID 161223770) is 1-benzofuran;1-benzothiophene;1,2,3-benzoxadiazole;4-tert-butyl-1,5-dimethyltriazole;5-tert-butyl-1,4-dimethyltriazole;2-tert-butylpyrimidine;cumene;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;ethane;furan;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;1-methylimidazole;(2-methylpropane);1-methylpyrazole;1-methylpyrrole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1-propan-2-yltetrazole;pyridine;quinoline;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene.

What is the SMILES notation for 1-benzofuran;1-benzothiophene;1,2,3-benzoxadiazole;4-tert-butyl-1,5-dimethyltriazole;5-tert-butyl-1,4-dimethyltriazole;2-tert-butylpyrimidine;cumene;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;ethane;furan;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;1-methylimidazole;(2-methylpropane);1-methylpyrazole;1-methylpyrrole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1-propan-2-yltetrazole;pyridine;quinoline;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene?

The canonical SMILES for 1-benzofuran;1-benzothiophene;1,2,3-benzoxadiazole;4-tert-butyl-1,5-dimethyltriazole;5-tert-butyl-1,4-dimethyltriazole;2-tert-butylpyrimidine;cumene;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;ethane;furan;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;1-methylimidazole;(2-methylpropane);1-methylpyrazole;1-methylpyrrole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1-propan-2-yltetrazole;pyridine;quinoline;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)c1ncccn1.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)c1ccccc1.CC(C)n1cnnn1.Cc1c(C(C)(C)C)nnn1C.Cc1nc2ccccc2o1.Cc1nnn(C)c1C(C)(C)C.Cc1noc2ccccc12.Cn1cccc1.Cn1cccn1.Cn1ccnc1.Cn1cncn1.Cn1cnnc1.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCS2.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2onnc2c1.c1ccc2sccc2c1.c1ccncc1.c1ccoc1.c1ccsc1.c1cnoc1.c1cnsc1.c1cocn1.c1cscn1.c1ncon1.c1ncsn1.c1nnco1.c1nncs1.

What is the InChIKey of 1-benzofuran;1-benzothiophene;1,2,3-benzoxadiazole;4-tert-butyl-1,5-dimethyltriazole;5-tert-butyl-1,4-dimethyltriazole;2-tert-butylpyrimidine;cumene;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;ethane;furan;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;1-methylimidazole;(2-methylpropane);1-methylpyrazole;1-methylpyrrole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1-propan-2-yltetrazole;pyridine;quinoline;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene?

The InChIKey is UXVXAUAXXHGFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N.C9H12.2C8H15N3.C8H12N2.2C8H7NO.C8H8O.C8H6O.C8H8S.C8H6S.C6H4N2O.C5H7N.C5H5N.C4H8N4.2C4H6N2.C4H4O.C4H4S.24C4H10.2C3H5N3.2C3H3NO.2C3H3NS.2C2H2N2O.2C2H2N2S.27C2H6/c1-2-6-9-8(4-1)5-3-7-10-9;1-8(2)9-6-4-3-5-7-9;1-6-7(8(2,3)4)9-10-11(6)5;1-6-7(8(2,3)4)11(5)10-9-6;1-8(2,3)7-9-5-4-6-10-7;1-6-9-7-4-2-3-5-8(7)10-6;1-6-7-4-2-3-5-8(7)10-9-6;4*1-2-4-8-7(3-1)5-6-9-8;1-2-4-6-5(3-1)7-8-9-6;1-6-4-2-3-5-6;1-2-4-6-5-3-1;1-4(2)8-3-5-6-7-8;1-6-3-2-5-4-6;1-6-4-2-3-5-6;2*1-2-4-5-3-1;24*1-4(2)3;1-6-2-4-5-3-6;1-6-3-4-2-5-6;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-3-4-2-5-1;1-3-2-5-4-1;1-3-4-2-5-1;1-3-2-5-4-1;27*1-2/h1-7H;3-8H,1-2H3;2*1-5H3;4-6H,1-3H3;2*2-5H,1H3;1-4H,5-6H2;1-6H;1-4H,5-6H2;1-6H;1-4H;2-5H,1H3;1-5H;3-4H,1-2H3;2*2-4H,1H3;2*1-4H;24*4H,1-3H3;2*2-3H,1H3;4*1-3H;4*1-2H;27*1-2H3.

What are the key properties of 1-benzofuran;1-benzothiophene;1,2,3-benzoxadiazole;4-tert-butyl-1,5-dimethyltriazole;5-tert-butyl-1,4-dimethyltriazole;2-tert-butylpyrimidine;cumene;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;ethane;furan;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;1-methylimidazole;(2-methylpropane);1-methylpyrazole;1-methylpyrrole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1-propan-2-yltetrazole;pyridine;quinoline;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene?

1-benzofuran;1-benzothiophene;1,2,3-benzoxadiazole;4-tert-butyl-1,5-dimethyltriazole;5-tert-butyl-1,4-dimethyltriazole;2-tert-butylpyrimidine;cumene;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;ethane;furan;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;1-methylimidazole;(2-methylpropane);1-methylpyrazole;1-methylpyrrole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1-propan-2-yltetrazole;pyridine;quinoline;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene has a molecular weight of 5169.70 g/mol, XLogP of 102.76, 2 rotatable bonds, 0 hydrogen bond donors, and 58 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzofuran;1-benzothiophene;1,2,3-benzoxadiazole;4-tert-butyl-1,5-dimethyltriazole;5-tert-butyl-1,4-dimethyltriazole;2-tert-butylpyrimidine;cumene;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;ethane;furan;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;1-methylimidazole;(2-methylpropane);1-methylpyrazole;1-methylpyrrole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1-propan-2-yltetrazole;pyridine;quinoline;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene is sourced from PubChem (CID 161223770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).