2-[5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(1H-benzotriazol-4-yl)quinolin-2-yl]-1,3-benzoxazole

C38H21N5O2S — CID 141178445

IUPAC2-[5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(1H-benzotriazol-4-yl)quinolin-2-yl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3cccc4nc(-c5nc6ccccc6o5)c(-c5cccc6[nH]nnc56)c(-c5cc6ccccc6s5)c34)cc2c1
InChIInChI=1S/C38H21N5O2S/c1-4-16-28-21(9-1)19-30(44-28)23-11-7-14-26-33(23)35(32-20-22-10-2-6-18-31(22)46-32)34(24-12-8-15-27-36(24)42-43-41-27)37(39-26)38-40-25-13-3-5-17-29(25)45-38/h1-20H,(H,41,42,43)
InChIKeyYMMOWLRETFBQLN-UHFFFAOYSA-N
MW611.69 g/mol
LogP10.28
Rot. Bonds4

About 2-[5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(1H-benzotriazol-4-yl)quinolin-2-yl]-1,3-benzoxazole

2-[5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(1H-benzotriazol-4-yl)quinolin-2-yl]-1,3-benzoxazole (PubChem CID 141178445) has the molecular formula C38H21N5O2S and a molecular weight of 611.69 g/mol. Its IUPAC name is 2-[5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(1H-benzotriazol-4-yl)quinolin-2-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(1H-benzotriazol-4-yl)quinolin-2-yl]-1,3-benzoxazole
PubChem CID141178445
Molecular FormulaC38H21N5O2S
Molecular Weight611.69 g/mol
Exact Mass611.14
IUPAC Name2-[5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(1H-benzotriazol-4-yl)quinolin-2-yl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3cccc4nc(-c5nc6ccccc6o5)c(-c5cccc6[nH]nnc56)c(-c5cc6ccccc6s5)c34)cc2c1
InChIInChI=1S/C38H21N5O2S/c1-4-16-28-21(9-1)19-30(44-28)23-11-7-14-26-33(23)35(32-20-22-10-2-6-18-31(22)46-32)34(24-12-8-15-27-36(24)42-43-41-27)37(39-26)38-40-25-13-3-5-17-29(25)45-38/h1-20H,(H,41,42,43)
InChIKeyYMMOWLRETFBQLN-UHFFFAOYSA-N
XLogP10.28
TPSA93.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.69
LogP ≤ 510.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

20-Dibenzothiophen-4-yl-4-oxa-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene
CID 117932592
20-Dibenzofuran-4-yl-11-thia-1,20-diazaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.021,26]heptacosa-2(14),3,5,7,9,12,15(27),16,18,21,23,25-dodecaene
CID 117932607
22-Dibenzofuran-4-yl-10-thia-15,22-diazaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,23,25-dodecaene
CID 117932610
20-Dibenzothiophen-2-yl-4-oxa-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene
CID 117932619
8-(3-Dibenzothiophen-4-ylphenyl)-2-[4-[3-phenyl-2-[3-(2-phenyl-2,3-dihydrobenzo[g][1,3]benzoxazol-8-yl)phenyl]quinoxalin-6-yl]phenyl]benzo[g][1,3]benzoxazole
CID 132000691
2,8-Bis(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-b]quinoxaline
CID 134263601
2,9-Bis(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[2,3-b]quinoxaline
CID 134263605
2-(2-Dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-b]quinoxaline
CID 134273412
9-(3-Dibenzothiophen-4-ylphenyl)-[1]benzofuro[2,3-b]quinoxaline
CID 134273463
2-(5-Dibenzothiophen-4-ylnaphthalen-1-yl)-[1]benzofuro[3,2-b]quinoxaline
CID 134273465
2-(3-Dibenzothiophen-4-ylphenyl)-9-naphthalen-1-yl-[1]benzofuro[2,3-b]quinoxaline
CID 134273469
9-Dibenzofuran-2-yl-2-dibenzothiophen-4-yl-[1]benzofuro[2,3-b]quinoxaline
CID 134273482

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(1H-benzotriazol-4-yl)quinolin-2-yl]-1,3-benzoxazole?
The IUPAC name of 2-[5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(1H-benzotriazol-4-yl)quinolin-2-yl]-1,3-benzoxazole (CID 141178445) is 2-[5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(1H-benzotriazol-4-yl)quinolin-2-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(1H-benzotriazol-4-yl)quinolin-2-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(1H-benzotriazol-4-yl)quinolin-2-yl]-1,3-benzoxazole is c1ccc2oc(-c3cccc4nc(-c5nc6ccccc6o5)c(-c5cccc6[nH]nnc56)c(-c5cc6ccccc6s5)c34)cc2c1.
What is the InChIKey of 2-[5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(1H-benzotriazol-4-yl)quinolin-2-yl]-1,3-benzoxazole?
The InChIKey is YMMOWLRETFBQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H21N5O2S/c1-4-16-28-21(9-1)19-30(44-28)23-11-7-14-26-33(23)35(32-20-22-10-2-6-18-31(22)46-32)34(24-12-8-15-27-36(24)42-43-41-27)37(39-26)38-40-25-13-3-5-17-29(25)45-38/h1-20H,(H,41,42,43).
What are the key properties of 2-[5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(1H-benzotriazol-4-yl)quinolin-2-yl]-1,3-benzoxazole?
2-[5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(1H-benzotriazol-4-yl)quinolin-2-yl]-1,3-benzoxazole has a molecular weight of 611.69 g/mol, XLogP of 10.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(1H-benzotriazol-4-yl)quinolin-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 141178445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).