2,7-bis(5-pyrimidin-5-ylthiophen-2-yl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole

C28H14N6O2S2 — CID 169314279

IUPAC2,7-bis(5-pyrimidin-5-ylthiophen-2-yl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
SMILESc1ncc(-c2ccc(-c3nc4cc5cc6oc(-c7ccc(-c8cncnc8)s7)nc6cc5cc4o3)s2)cn1
InChIInChI=1S/C28H14N6O2S2/c1-3-25(37-23(1)17-9-29-13-30-10-17)27-33-19-5-15-8-22-20(6-16(15)7-21(19)35-27)34-28(36-22)26-4-2-24(38-26)18-11-31-14-32-12-18/h1-14H
InChIKeyAIKUPYDQYAUQFA-UHFFFAOYSA-N
MW530.59 g/mol
LogP7.49
Rot. Bonds4

About 2,7-bis(5-pyrimidin-5-ylthiophen-2-yl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole

2,7-bis(5-pyrimidin-5-ylthiophen-2-yl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole (PubChem CID 169314279) has the molecular formula C28H14N6O2S2 and a molecular weight of 530.59 g/mol. Its IUPAC name is 2,7-bis(5-pyrimidin-5-ylthiophen-2-yl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole.

Molecular Properties

Compound Name2,7-bis(5-pyrimidin-5-ylthiophen-2-yl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
PubChem CID169314279
Molecular FormulaC28H14N6O2S2
Molecular Weight530.59 g/mol
Exact Mass530.06
IUPAC Name2,7-bis(5-pyrimidin-5-ylthiophen-2-yl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
SMILESc1ncc(-c2ccc(-c3nc4cc5cc6oc(-c7ccc(-c8cncnc8)s7)nc6cc5cc4o3)s2)cn1
InChIInChI=1S/C28H14N6O2S2/c1-3-25(37-23(1)17-9-29-13-30-10-17)27-33-19-5-15-8-22-20(6-16(15)7-21(19)35-27)34-28(36-22)26-4-2-24(38-26)18-11-31-14-32-12-18/h1-14H
InChIKeyAIKUPYDQYAUQFA-UHFFFAOYSA-N
XLogP7.49
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.59
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

2,7-bis[5-(5-fluorothiophen-2-yl)thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
CID 169314103
2-thiophen-2-yl-7-(2-thiophen-2-yl-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-7-yl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
CID 169314270
2-(5-quinolin-3-ylthiophen-2-yl)-1,3-benzoxazole
CID 122220784
2-[5-(5-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-5-methyl-1,3-benzoxazole
CID 129038043
2,7-bis(2-phenyl-1-benzothiophen-6-yl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
CID 169314051
4-[5-[17-[5-(4-cyano-2,3,5,6-tetrafluorobenzoyl)thiophen-2-yl]-6,16-dioxa-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]thiophene-2-carbonyl]-2,3,5,6-tetrafluorobenzonitrile
CID 170376044
2-[5-(1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole;5-methyl-2-[(E)-2-(5-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole
CID 158708290
2-(5-chlorothiophen-2-yl)-1,3-benzoxazol-6-amine
CID 62276683
2-(4-methylphenyl)-7-[2-[4-(trifluoromethyl)phenyl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-7-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
CID 170372832
2-[4-[(E)-2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole;2-[5-(1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole
CID 165081330
[2-[7-[6-(2,3,4,5,6-pentafluorobenzoyl)thieno[3,2-b]pyridin-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]thieno[3,2-b]pyridin-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 169314161
1-(5-pyrimidin-5-ylthiophen-2-yl)ethanamine
CID 82542221

Frequently Asked Questions

What is the IUPAC name of 2,7-bis(5-pyrimidin-5-ylthiophen-2-yl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
The IUPAC name of 2,7-bis(5-pyrimidin-5-ylthiophen-2-yl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole (CID 169314279) is 2,7-bis(5-pyrimidin-5-ylthiophen-2-yl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole.
What is the SMILES notation for 2,7-bis(5-pyrimidin-5-ylthiophen-2-yl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
The canonical SMILES for 2,7-bis(5-pyrimidin-5-ylthiophen-2-yl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole is c1ncc(-c2ccc(-c3nc4cc5cc6oc(-c7ccc(-c8cncnc8)s7)nc6cc5cc4o3)s2)cn1.
What is the InChIKey of 2,7-bis(5-pyrimidin-5-ylthiophen-2-yl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
The InChIKey is AIKUPYDQYAUQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14N6O2S2/c1-3-25(37-23(1)17-9-29-13-30-10-17)27-33-19-5-15-8-22-20(6-16(15)7-21(19)35-27)34-28(36-22)26-4-2-24(38-26)18-11-31-14-32-12-18/h1-14H.
What are the key properties of 2,7-bis(5-pyrimidin-5-ylthiophen-2-yl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
2,7-bis(5-pyrimidin-5-ylthiophen-2-yl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole has a molecular weight of 530.59 g/mol, XLogP of 7.49, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(5-pyrimidin-5-ylthiophen-2-yl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole is sourced from PubChem (CID 169314279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).