[2-[7-[6-(2,3,4,5,6-pentafluorobenzoyl)thieno[3,2-c]pyridin-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]thieno[3,2-c]pyridin-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone

C40H10F10N4O4S2 — CID 169314148

IUPAC[2-[7-[6-(2,3,4,5,6-pentafluorobenzoyl)thieno[3,2-c]pyridin-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]thieno[3,2-c]pyridin-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
SMILESO=C(c1cc2sc(-c3nc4cc5cc6oc(-c7cc8cnc(C(=O)c9c(F)c(F)c(F)c(F)c9F)cc8s7)nc6cc5cc4o3)cc2cn1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C40H10F10N4O4S2/c41-27-25(28(42)32(46)35(49)31(27)45)37(55)17-7-21-13(9-51-17)5-23(59-21)39-53-15-1-11-3-20-16(2-12(11)4-19(15)57-39)54-40(58-20)24-6-14-10-52-18(8-22(14)60-24)38(56)26-29(43)33(47)36(50)34(48)30(26)44/h1-10H
InChIKeyLFPMKMXSCVAKEN-UHFFFAOYSA-N
MW864.66 g/mol
LogP11.53
Rot. Bonds6

About [2-[7-[6-(2,3,4,5,6-pentafluorobenzoyl)thieno[3,2-c]pyridin-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]thieno[3,2-c]pyridin-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone

[2-[7-[6-(2,3,4,5,6-pentafluorobenzoyl)thieno[3,2-c]pyridin-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]thieno[3,2-c]pyridin-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone (PubChem CID 169314148) has the molecular formula C40H10F10N4O4S2 and a molecular weight of 864.66 g/mol. Its IUPAC name is [2-[7-[6-(2,3,4,5,6-pentafluorobenzoyl)thieno[3,2-c]pyridin-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]thieno[3,2-c]pyridin-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone.

Molecular Properties

Compound Name[2-[7-[6-(2,3,4,5,6-pentafluorobenzoyl)thieno[3,2-c]pyridin-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]thieno[3,2-c]pyridin-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
PubChem CID169314148
Molecular FormulaC40H10F10N4O4S2
Molecular Weight864.66 g/mol
Exact Mass864.00
IUPAC Name[2-[7-[6-(2,3,4,5,6-pentafluorobenzoyl)thieno[3,2-c]pyridin-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]thieno[3,2-c]pyridin-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
SMILESO=C(c1cc2sc(-c3nc4cc5cc6oc(-c7cc8cnc(C(=O)c9c(F)c(F)c(F)c(F)c9F)cc8s7)nc6cc5cc4o3)cc2cn1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C40H10F10N4O4S2/c41-27-25(28(42)32(46)35(49)31(27)45)37(55)17-7-21-13(9-51-17)5-23(59-21)39-53-15-1-11-3-20-16(2-12(11)4-19(15)57-39)54-40(58-20)24-6-14-10-52-18(8-22(14)60-24)38(56)26-29(43)33(47)36(50)34(48)30(26)44/h1-10H
InChIKeyLFPMKMXSCVAKEN-UHFFFAOYSA-N
XLogP11.53
TPSA111.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.66
LogP ≤ 511.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[7-[6-(2,3,4,5,6-pentafluorobenzoyl)thieno[3,2-c]pyridin-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]thieno[3,2-c]pyridin-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?
The IUPAC name of [2-[7-[6-(2,3,4,5,6-pentafluorobenzoyl)thieno[3,2-c]pyridin-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]thieno[3,2-c]pyridin-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone (CID 169314148) is [2-[7-[6-(2,3,4,5,6-pentafluorobenzoyl)thieno[3,2-c]pyridin-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]thieno[3,2-c]pyridin-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone.
What is the SMILES notation for [2-[7-[6-(2,3,4,5,6-pentafluorobenzoyl)thieno[3,2-c]pyridin-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]thieno[3,2-c]pyridin-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?
The canonical SMILES for [2-[7-[6-(2,3,4,5,6-pentafluorobenzoyl)thieno[3,2-c]pyridin-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]thieno[3,2-c]pyridin-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone is O=C(c1cc2sc(-c3nc4cc5cc6oc(-c7cc8cnc(C(=O)c9c(F)c(F)c(F)c(F)c9F)cc8s7)nc6cc5cc4o3)cc2cn1)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [2-[7-[6-(2,3,4,5,6-pentafluorobenzoyl)thieno[3,2-c]pyridin-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]thieno[3,2-c]pyridin-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?
The InChIKey is LFPMKMXSCVAKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H10F10N4O4S2/c41-27-25(28(42)32(46)35(49)31(27)45)37(55)17-7-21-13(9-51-17)5-23(59-21)39-53-15-1-11-3-20-16(2-12(11)4-19(15)57-39)54-40(58-20)24-6-14-10-52-18(8-22(14)60-24)38(56)26-29(43)33(47)36(50)34(48)30(26)44/h1-10H.
What are the key properties of [2-[7-[6-(2,3,4,5,6-pentafluorobenzoyl)thieno[3,2-c]pyridin-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]thieno[3,2-c]pyridin-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?
[2-[7-[6-(2,3,4,5,6-pentafluorobenzoyl)thieno[3,2-c]pyridin-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]thieno[3,2-c]pyridin-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone has a molecular weight of 864.66 g/mol, XLogP of 11.53, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[7-[6-(2,3,4,5,6-pentafluorobenzoyl)thieno[3,2-c]pyridin-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]thieno[3,2-c]pyridin-6-yl]-(2,3,4,5,6-pentafluorophenyl)methanone is sourced from PubChem (CID 169314148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).