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

C29H21F3N6O5S — CID 67418794

IUPAC[2-[1-[[2-cyano-3-(6-methoxy-3-pyridinyl)-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(-c4ccc(OC)nc4)c(C#N)sc3c2)nn1)C(F)(F)F
InChIInChI=1S/C29H21F3N6O5S/c1-3-28(29(30,31)32,43-27(39)18-5-8-20(9-6-18)38(40)41)24-16-37(36-35-24)15-17-4-10-21-22(12-17)44-23(13-33)26(21)19-7-11-25(42-2)34-14-19/h4-12,14,16H,3,15H2,1-2H3
InChIKeyJLQJHKKQHUHNMI-UHFFFAOYSA-N
MW622.59 g/mol
LogP6.42
Rot. Bonds9

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

[2-[1-[[2-cyano-3-(6-methoxy-3-pyridinyl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate (PubChem CID 67418794) has the molecular formula C29H21F3N6O5S and a molecular weight of 622.59 g/mol. Its IUPAC name is [2-[1-[[2-cyano-3-(6-methoxy-3-pyridinyl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-[1-[[2-cyano-3-(6-methoxy-3-pyridinyl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate
PubChem CID67418794
Molecular FormulaC29H21F3N6O5S
Molecular Weight622.59 g/mol
Exact Mass622.12
IUPAC Name[2-[1-[[2-cyano-3-(6-methoxy-3-pyridinyl)-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(-c4ccc(OC)nc4)c(C#N)sc3c2)nn1)C(F)(F)F
InChIInChI=1S/C29H21F3N6O5S/c1-3-28(29(30,31)32,43-27(39)18-5-8-20(9-6-18)38(40)41)24-16-37(36-35-24)15-17-4-10-21-22(12-17)44-23(13-33)26(21)19-7-11-25(42-2)34-14-19/h4-12,14,16H,3,15H2,1-2H3
InChIKeyJLQJHKKQHUHNMI-UHFFFAOYSA-N
XLogP6.42
TPSA146.06 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500622.59
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-cyano-3-(6-methoxy-3-pyridinyl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate?
The IUPAC name of [2-[1-[[2-cyano-3-(6-methoxy-3-pyridinyl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate (CID 67418794) is [2-[1-[[2-cyano-3-(6-methoxy-3-pyridinyl)-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-cyano-3-(6-methoxy-3-pyridinyl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate?
The canonical SMILES for [2-[1-[[2-cyano-3-(6-methoxy-3-pyridinyl)-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(-c4ccc(OC)nc4)c(C#N)sc3c2)nn1)C(F)(F)F.
What is the InChIKey of [2-[1-[[2-cyano-3-(6-methoxy-3-pyridinyl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate?
The InChIKey is JLQJHKKQHUHNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N6O5S/c1-3-28(29(30,31)32,43-27(39)18-5-8-20(9-6-18)38(40)41)24-16-37(36-35-24)15-17-4-10-21-22(12-17)44-23(13-33)26(21)19-7-11-25(42-2)34-14-19/h4-12,14,16H,3,15H2,1-2H3.
What are the key properties of [2-[1-[[2-cyano-3-(6-methoxy-3-pyridinyl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate?
[2-[1-[[2-cyano-3-(6-methoxy-3-pyridinyl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate has a molecular weight of 622.59 g/mol, XLogP of 6.42, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[[2-cyano-3-(6-methoxy-3-pyridinyl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-yl] 4-nitrobenzoate is sourced from PubChem (CID 67418794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).