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

C25H20BrF3N4O4S — CID 67418497

IUPAC[2-[1-[(2-bromo-3-cyclopropyl-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(C4CC4)c(Br)sc3c2)nn1)C(F)(F)F
InChIInChI=1S/C25H20BrF3N4O4S/c1-2-24(25(27,28)29,37-23(34)16-6-8-17(9-7-16)33(35)36)20-13-32(31-30-20)12-14-3-10-18-19(11-14)38-22(26)21(18)15-4-5-15/h3,6-11,13,15H,2,4-5,12H2,1H3
InChIKeySXTLVQRRRQBYSR-UHFFFAOYSA-N
MW609.42 g/mol
LogP7.11
Rot. Bonds8

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

[2-[1-[(2-bromo-3-cyclopropyl-1-benzothiophen-6-yl)methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate (PubChem CID 67418497) has the molecular formula C25H20BrF3N4O4S and a molecular weight of 609.42 g/mol. Its IUPAC name is [2-[1-[(2-bromo-3-cyclopropyl-1-benzothiophen-6-yl)methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-[1-[(2-bromo-3-cyclopropyl-1-benzothiophen-6-yl)methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate
PubChem CID67418497
Molecular FormulaC25H20BrF3N4O4S
Molecular Weight609.42 g/mol
Exact Mass608.03
IUPAC Name[2-[1-[(2-bromo-3-cyclopropyl-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(C4CC4)c(Br)sc3c2)nn1)C(F)(F)F
InChIInChI=1S/C25H20BrF3N4O4S/c1-2-24(25(27,28)29,37-23(34)16-6-8-17(9-7-16)33(35)36)20-13-32(31-30-20)12-14-3-10-18-19(11-14)38-22(26)21(18)15-4-5-15/h3,6-11,13,15H,2,4-5,12H2,1H3
InChIKeySXTLVQRRRQBYSR-UHFFFAOYSA-N
XLogP7.11
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.42
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[(2-bromo-3-cyclopropyl-1-benzothiophen-6-yl)methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate?
The IUPAC name of [2-[1-[(2-bromo-3-cyclopropyl-1-benzothiophen-6-yl)methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate (CID 67418497) is [2-[1-[(2-bromo-3-cyclopropyl-1-benzothiophen-6-yl)methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate.
What is the SMILES notation for [2-[1-[(2-bromo-3-cyclopropyl-1-benzothiophen-6-yl)methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate?
The canonical SMILES for [2-[1-[(2-bromo-3-cyclopropyl-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(C4CC4)c(Br)sc3c2)nn1)C(F)(F)F.
What is the InChIKey of [2-[1-[(2-bromo-3-cyclopropyl-1-benzothiophen-6-yl)methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate?
The InChIKey is SXTLVQRRRQBYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrF3N4O4S/c1-2-24(25(27,28)29,37-23(34)16-6-8-17(9-7-16)33(35)36)20-13-32(31-30-20)12-14-3-10-18-19(11-14)38-22(26)21(18)15-4-5-15/h3,6-11,13,15H,2,4-5,12H2,1H3.
What are the key properties of [2-[1-[(2-bromo-3-cyclopropyl-1-benzothiophen-6-yl)methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate?
[2-[1-[(2-bromo-3-cyclopropyl-1-benzothiophen-6-yl)methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate has a molecular weight of 609.42 g/mol, XLogP of 7.11, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[(2-bromo-3-cyclopropyl-1-benzothiophen-6-yl)methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate is sourced from PubChem (CID 67418497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).