2-[5,6-diamino-4-[5-(2,2,3,3,4,4,4-heptafluorobutyl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]-2,1,3-benzothiadiazol-7-yl]-5-(2,2,3,3,4,4,4-heptafluorobutyl)thieno[2,3-c]pyrrole-4,6-dione

C26H10F14N6O4S3 — CID 145018070

IUPAC2-[5,6-diamino-4-[5-(2,2,3,3,4,4,4-heptafluorobutyl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]-2,1,3-benzothiadiazol-7-yl]-5-(2,2,3,3,4,4,4-heptafluorobutyl)thieno[2,3-c]pyrrole-4,6-dione
SMILESNc1c(N)c(-c2cc3c(s2)C(=O)N(CC(F)(F)C(F)(F)C(F)(F)F)C3=O)c2nsnc2c1-c1cc2c(s1)C(=O)N(CC(F)(F)C(F)(F)C(F)(F)F)C2=O
InChIInChI=1S/C26H10F14N6O4S3/c27-21(28,23(31,32)25(35,36)37)3-45-17(47)5-1-7(51-15(5)19(45)49)9-11(41)12(42)10(14-13(9)43-53-44-14)8-2-6-16(52-8)20(50)46(18(6)48)4-22(29,30)24(33,34)26(38,39)40/h1-2H,3-4,41-42H2
InChIKeyWNNVMQUGHPJUHE-UHFFFAOYSA-N
MW832.58 g/mol
LogP7.17
Rot. Bonds8

About 2-[5,6-diamino-4-[5-(2,2,3,3,4,4,4-heptafluorobutyl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]-2,1,3-benzothiadiazol-7-yl]-5-(2,2,3,3,4,4,4-heptafluorobutyl)thieno[2,3-c]pyrrole-4,6-dione

2-[5,6-diamino-4-[5-(2,2,3,3,4,4,4-heptafluorobutyl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]-2,1,3-benzothiadiazol-7-yl]-5-(2,2,3,3,4,4,4-heptafluorobutyl)thieno[2,3-c]pyrrole-4,6-dione (PubChem CID 145018070) has the molecular formula C26H10F14N6O4S3 and a molecular weight of 832.58 g/mol. Its IUPAC name is 2-[5,6-diamino-4-[5-(2,2,3,3,4,4,4-heptafluorobutyl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]-2,1,3-benzothiadiazol-7-yl]-5-(2,2,3,3,4,4,4-heptafluorobutyl)thieno[2,3-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name2-[5,6-diamino-4-[5-(2,2,3,3,4,4,4-heptafluorobutyl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]-2,1,3-benzothiadiazol-7-yl]-5-(2,2,3,3,4,4,4-heptafluorobutyl)thieno[2,3-c]pyrrole-4,6-dione
PubChem CID145018070
Molecular FormulaC26H10F14N6O4S3
Molecular Weight832.58 g/mol
Exact Mass831.97
IUPAC Name2-[5,6-diamino-4-[5-(2,2,3,3,4,4,4-heptafluorobutyl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]-2,1,3-benzothiadiazol-7-yl]-5-(2,2,3,3,4,4,4-heptafluorobutyl)thieno[2,3-c]pyrrole-4,6-dione
SMILESNc1c(N)c(-c2cc3c(s2)C(=O)N(CC(F)(F)C(F)(F)C(F)(F)F)C3=O)c2nsnc2c1-c1cc2c(s1)C(=O)N(CC(F)(F)C(F)(F)C(F)(F)F)C2=O
InChIInChI=1S/C26H10F14N6O4S3/c27-21(28,23(31,32)25(35,36)37)3-45-17(47)5-1-7(51-15(5)19(45)49)9-11(41)12(42)10(14-13(9)43-53-44-14)8-2-6-16(52-8)20(50)46(18(6)48)4-22(29,30)24(33,34)26(38,39)40/h1-2H,3-4,41-42H2
InChIKeyWNNVMQUGHPJUHE-UHFFFAOYSA-N
XLogP7.17
TPSA152.58 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500832.58
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[5,6-diamino-4-[5-(2,2,3,3,4,4,4-heptafluorobutyl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]-2,1,3-benzothiadiazol-7-yl]-5-(2,2,3,3,4,4,4-heptafluorobutyl)thieno[2,3-c]pyrrole-4,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5,6-diamino-4-[5-(2,2,3,3,4,4,4-heptafluorobutyl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]-2,1,3-benzothiadiazol-7-yl]-5-(2,2,3,3,4,4,4-heptafluorobutyl)thieno[2,3-c]pyrrole-4,6-dione?
The IUPAC name of 2-[5,6-diamino-4-[5-(2,2,3,3,4,4,4-heptafluorobutyl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]-2,1,3-benzothiadiazol-7-yl]-5-(2,2,3,3,4,4,4-heptafluorobutyl)thieno[2,3-c]pyrrole-4,6-dione (CID 145018070) is 2-[5,6-diamino-4-[5-(2,2,3,3,4,4,4-heptafluorobutyl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]-2,1,3-benzothiadiazol-7-yl]-5-(2,2,3,3,4,4,4-heptafluorobutyl)thieno[2,3-c]pyrrole-4,6-dione.
What is the SMILES notation for 2-[5,6-diamino-4-[5-(2,2,3,3,4,4,4-heptafluorobutyl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]-2,1,3-benzothiadiazol-7-yl]-5-(2,2,3,3,4,4,4-heptafluorobutyl)thieno[2,3-c]pyrrole-4,6-dione?
The canonical SMILES for 2-[5,6-diamino-4-[5-(2,2,3,3,4,4,4-heptafluorobutyl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]-2,1,3-benzothiadiazol-7-yl]-5-(2,2,3,3,4,4,4-heptafluorobutyl)thieno[2,3-c]pyrrole-4,6-dione is Nc1c(N)c(-c2cc3c(s2)C(=O)N(CC(F)(F)C(F)(F)C(F)(F)F)C3=O)c2nsnc2c1-c1cc2c(s1)C(=O)N(CC(F)(F)C(F)(F)C(F)(F)F)C2=O.
What is the InChIKey of 2-[5,6-diamino-4-[5-(2,2,3,3,4,4,4-heptafluorobutyl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]-2,1,3-benzothiadiazol-7-yl]-5-(2,2,3,3,4,4,4-heptafluorobutyl)thieno[2,3-c]pyrrole-4,6-dione?
The InChIKey is WNNVMQUGHPJUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H10F14N6O4S3/c27-21(28,23(31,32)25(35,36)37)3-45-17(47)5-1-7(51-15(5)19(45)49)9-11(41)12(42)10(14-13(9)43-53-44-14)8-2-6-16(52-8)20(50)46(18(6)48)4-22(29,30)24(33,34)26(38,39)40/h1-2H,3-4,41-42H2.
What are the key properties of 2-[5,6-diamino-4-[5-(2,2,3,3,4,4,4-heptafluorobutyl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]-2,1,3-benzothiadiazol-7-yl]-5-(2,2,3,3,4,4,4-heptafluorobutyl)thieno[2,3-c]pyrrole-4,6-dione?
2-[5,6-diamino-4-[5-(2,2,3,3,4,4,4-heptafluorobutyl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]-2,1,3-benzothiadiazol-7-yl]-5-(2,2,3,3,4,4,4-heptafluorobutyl)thieno[2,3-c]pyrrole-4,6-dione has a molecular weight of 832.58 g/mol, XLogP of 7.17, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,6-diamino-4-[5-(2,2,3,3,4,4,4-heptafluorobutyl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]-2,1,3-benzothiadiazol-7-yl]-5-(2,2,3,3,4,4,4-heptafluorobutyl)thieno[2,3-c]pyrrole-4,6-dione is sourced from PubChem (CID 145018070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).