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

C38H8F10N2O4S4 — CID 169314138

IUPAC[2-[7-[5-(2,3,4,5,6-pentafluorobenzoyl)thieno[3,2-b]thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]thieno[3,2-b]thiophen-5-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
SMILESO=C(c1cc2sc(-c3nc4cc5cc6oc(-c7cc8sc(C(=O)c9c(F)c(F)c(F)c(F)c9F)cc8s7)nc6cc5cc4o3)cc2s1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C38H8F10N2O4S4/c39-25-23(26(40)30(44)33(47)29(25)43)35(51)19-5-15-17(55-19)7-21(57-15)37-49-11-1-9-3-14-12(2-10(9)4-13(11)53-37)50-38(54-14)22-8-18-16(58-22)6-20(56-18)36(52)24-27(41)31(45)34(48)32(46)28(24)42/h1-8H
InChIKeyATLSNWKHVQGTGS-UHFFFAOYSA-N
MW874.74 g/mol
LogP12.86
Rot. Bonds6

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

[2-[7-[5-(2,3,4,5,6-pentafluorobenzoyl)thieno[3,2-b]thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]thieno[3,2-b]thiophen-5-yl]-(2,3,4,5,6-pentafluorophenyl)methanone (PubChem CID 169314138) has the molecular formula C38H8F10N2O4S4 and a molecular weight of 874.74 g/mol. Its IUPAC name is [2-[7-[5-(2,3,4,5,6-pentafluorobenzoyl)thieno[3,2-b]thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]thieno[3,2-b]thiophen-5-yl]-(2,3,4,5,6-pentafluorophenyl)methanone.

Molecular Properties

Compound Name[2-[7-[5-(2,3,4,5,6-pentafluorobenzoyl)thieno[3,2-b]thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]thieno[3,2-b]thiophen-5-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
PubChem CID169314138
Molecular FormulaC38H8F10N2O4S4
Molecular Weight874.74 g/mol
Exact Mass873.92
IUPAC Name[2-[7-[5-(2,3,4,5,6-pentafluorobenzoyl)thieno[3,2-b]thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]thieno[3,2-b]thiophen-5-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
SMILESO=C(c1cc2sc(-c3nc4cc5cc6oc(-c7cc8sc(C(=O)c9c(F)c(F)c(F)c(F)c9F)cc8s7)nc6cc5cc4o3)cc2s1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C38H8F10N2O4S4/c39-25-23(26(40)30(44)33(47)29(25)43)35(51)19-5-15-17(55-19)7-21(57-15)37-49-11-1-9-3-14-12(2-10(9)4-13(11)53-37)50-38(54-14)22-8-18-16(58-22)6-20(56-18)36(52)24-27(41)31(45)34(48)32(46)28(24)42/h1-8H
InChIKeyATLSNWKHVQGTGS-UHFFFAOYSA-N
XLogP12.86
TPSA86.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.74
LogP ≤ 512.86
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-[5-(2,3,4,5,6-pentafluorobenzoyl)thieno[3,2-b]thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]thieno[3,2-b]thiophen-5-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?
The IUPAC name of [2-[7-[5-(2,3,4,5,6-pentafluorobenzoyl)thieno[3,2-b]thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]thieno[3,2-b]thiophen-5-yl]-(2,3,4,5,6-pentafluorophenyl)methanone (CID 169314138) is [2-[7-[5-(2,3,4,5,6-pentafluorobenzoyl)thieno[3,2-b]thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]thieno[3,2-b]thiophen-5-yl]-(2,3,4,5,6-pentafluorophenyl)methanone.
What is the SMILES notation for [2-[7-[5-(2,3,4,5,6-pentafluorobenzoyl)thieno[3,2-b]thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]thieno[3,2-b]thiophen-5-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?
The canonical SMILES for [2-[7-[5-(2,3,4,5,6-pentafluorobenzoyl)thieno[3,2-b]thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]thieno[3,2-b]thiophen-5-yl]-(2,3,4,5,6-pentafluorophenyl)methanone is O=C(c1cc2sc(-c3nc4cc5cc6oc(-c7cc8sc(C(=O)c9c(F)c(F)c(F)c(F)c9F)cc8s7)nc6cc5cc4o3)cc2s1)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [2-[7-[5-(2,3,4,5,6-pentafluorobenzoyl)thieno[3,2-b]thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]thieno[3,2-b]thiophen-5-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?
The InChIKey is ATLSNWKHVQGTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H8F10N2O4S4/c39-25-23(26(40)30(44)33(47)29(25)43)35(51)19-5-15-17(55-19)7-21(57-15)37-49-11-1-9-3-14-12(2-10(9)4-13(11)53-37)50-38(54-14)22-8-18-16(58-22)6-20(56-18)36(52)24-27(41)31(45)34(48)32(46)28(24)42/h1-8H.
What are the key properties of [2-[7-[5-(2,3,4,5,6-pentafluorobenzoyl)thieno[3,2-b]thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]thieno[3,2-b]thiophen-5-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?
[2-[7-[5-(2,3,4,5,6-pentafluorobenzoyl)thieno[3,2-b]thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]thieno[3,2-b]thiophen-5-yl]-(2,3,4,5,6-pentafluorophenyl)methanone has a molecular weight of 874.74 g/mol, XLogP of 12.86, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[7-[5-(2,3,4,5,6-pentafluorobenzoyl)thieno[3,2-b]thiophen-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]thieno[3,2-b]thiophen-5-yl]-(2,3,4,5,6-pentafluorophenyl)methanone is sourced from PubChem (CID 169314138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).