[2-[1-[(3-bromo-2-cyano-1-benzothiophen-6-yl)methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate

C23H15BrF3N5O4S — CID 67417238

IUPAC[2-[1-[(3-bromo-2-cyano-1-benzothiophen-6-yl)methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate
SMILESCCC(OC(=O)c1ccc([N+](=O)[O-])cc1)(c1cn(Cc2ccc3c(Br)c(C#N)sc3c2)nn1)C(F)(F)F
InChIInChI=1S/C23H15BrF3N5O4S/c1-2-22(23(25,26)27,36-21(33)14-4-6-15(7-5-14)32(34)35)19-12-31(30-29-19)11-13-3-8-16-17(9-13)37-18(10-28)20(16)24/h3-9,12H,2,11H2,1H3
InChIKeyMNMFJPUSHPIRCS-UHFFFAOYSA-N
MW594.37 g/mol
LogP6.11
Rot. Bonds7

About [2-[1-[(3-bromo-2-cyano-1-benzothiophen-6-yl)methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate

[2-[1-[(3-bromo-2-cyano-1-benzothiophen-6-yl)methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate (PubChem CID 67417238) has the molecular formula C23H15BrF3N5O4S and a molecular weight of 594.37 g/mol. Its IUPAC name is [2-[1-[(3-bromo-2-cyano-1-benzothiophen-6-yl)methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-[1-[(3-bromo-2-cyano-1-benzothiophen-6-yl)methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate
PubChem CID67417238
Molecular FormulaC23H15BrF3N5O4S
Molecular Weight594.37 g/mol
Exact Mass593.00
IUPAC Name[2-[1-[(3-bromo-2-cyano-1-benzothiophen-6-yl)methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate
SMILESCCC(OC(=O)c1ccc([N+](=O)[O-])cc1)(c1cn(Cc2ccc3c(Br)c(C#N)sc3c2)nn1)C(F)(F)F
InChIInChI=1S/C23H15BrF3N5O4S/c1-2-22(23(25,26)27,36-21(33)14-4-6-15(7-5-14)32(34)35)19-12-31(30-29-19)11-13-3-8-16-17(9-13)37-18(10-28)20(16)24/h3-9,12H,2,11H2,1H3
InChIKeyMNMFJPUSHPIRCS-UHFFFAOYSA-N
XLogP6.11
TPSA123.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.37
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[1-[(3-bromo-2-cyano-1-benzothiophen-6-yl)methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate?
The IUPAC name of [2-[1-[(3-bromo-2-cyano-1-benzothiophen-6-yl)methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate (CID 67417238) is [2-[1-[(3-bromo-2-cyano-1-benzothiophen-6-yl)methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate.
What is the SMILES notation for [2-[1-[(3-bromo-2-cyano-1-benzothiophen-6-yl)methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate?
The canonical SMILES for [2-[1-[(3-bromo-2-cyano-1-benzothiophen-6-yl)methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate is CCC(OC(=O)c1ccc([N+](=O)[O-])cc1)(c1cn(Cc2ccc3c(Br)c(C#N)sc3c2)nn1)C(F)(F)F.
What is the InChIKey of [2-[1-[(3-bromo-2-cyano-1-benzothiophen-6-yl)methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate?
The InChIKey is MNMFJPUSHPIRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrF3N5O4S/c1-2-22(23(25,26)27,36-21(33)14-4-6-15(7-5-14)32(34)35)19-12-31(30-29-19)11-13-3-8-16-17(9-13)37-18(10-28)20(16)24/h3-9,12H,2,11H2,1H3.
What are the key properties of [2-[1-[(3-bromo-2-cyano-1-benzothiophen-6-yl)methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate?
[2-[1-[(3-bromo-2-cyano-1-benzothiophen-6-yl)methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate has a molecular weight of 594.37 g/mol, XLogP of 6.11, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[(3-bromo-2-cyano-1-benzothiophen-6-yl)methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate is sourced from PubChem (CID 67417238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).