2-(4-nitrophenyl)propan-2-yl 3-(2-methyl-1-benzothiophen-1-ium-1-yl)benzoate

C25H22NO4S+ — CID 169017803

IUPAC2-(4-nitrophenyl)propan-2-yl 3-(2-methyl-1-benzothiophen-1-ium-1-yl)benzoate
SMILESCc1cc2ccccc2[s+]1-c1cccc(C(=O)OC(C)(C)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C25H22NO4S/c1-17-15-18-7-4-5-10-23(18)31(17)22-9-6-8-19(16-22)24(27)30-25(2,3)20-11-13-21(14-12-20)26(28)29/h4-16H,1-3H3/q+1
InChIKeyUSSUSYICCDUGNL-UHFFFAOYSA-N
MW432.52 g/mol
LogP6.89
Rot. Bonds5

About 2-(4-nitrophenyl)propan-2-yl 3-(2-methyl-1-benzothiophen-1-ium-1-yl)benzoate

2-(4-nitrophenyl)propan-2-yl 3-(2-methyl-1-benzothiophen-1-ium-1-yl)benzoate (PubChem CID 169017803) has the molecular formula C25H22NO4S+ and a molecular weight of 432.52 g/mol. Its IUPAC name is 2-(4-nitrophenyl)propan-2-yl 3-(2-methyl-1-benzothiophen-1-ium-1-yl)benzoate.

Molecular Properties

Compound Name2-(4-nitrophenyl)propan-2-yl 3-(2-methyl-1-benzothiophen-1-ium-1-yl)benzoate
PubChem CID169017803
Molecular FormulaC25H22NO4S+
Molecular Weight432.52 g/mol
Exact Mass432.13
IUPAC Name2-(4-nitrophenyl)propan-2-yl 3-(2-methyl-1-benzothiophen-1-ium-1-yl)benzoate
SMILESCc1cc2ccccc2[s+]1-c1cccc(C(=O)OC(C)(C)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C25H22NO4S/c1-17-15-18-7-4-5-10-23(18)31(17)22-9-6-8-19(16-22)24(27)30-25(2,3)20-11-13-21(14-12-20)26(28)29/h4-16H,1-3H3/q+1
InChIKeyUSSUSYICCDUGNL-UHFFFAOYSA-N
XLogP6.89
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-nitrophenyl)but-3-yn-2-yl 3-dibenzothiophen-5-ium-5-ylbenzoate
CID 169050909
2-phenylpropan-2-yl 4-nitrobenzoate
CID 4207354
2-[4-(trifluoromethoxy)phenyl]but-3-yn-2-yl 3-(2-methyl-1-benzothiophen-1-ium-1-yl)benzoate
CID 169051027
2-(4-nitrophenyl)propan-2-yl 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
CID 169017081
2-(3,5-difluorophenyl)propan-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate
CID 169017513
methyl 3-[(4-nitrophenyl)methyl]benzoate
CID 58869357
2-(5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl)propan-2-yl 3,5-dinitrobenzoate
CID 90487357
ethane;methyl 3-nitrobenzoate
CID 166455377
1,3-dinitrobenzene;methyl benzoate
CID 174443884
[1-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)ethyl] 4-nitrobenzoate
CID 101172812
[3-[2-[2-(4-fluorophenyl)propan-2-yloxy]-2-oxoethoxy]-4-methyl-5-[2-[2-(4-nitrophenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017848
methyl 3-[(4-nitrophenyl)carbamoyl]benzoate
CID 17175216

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)propan-2-yl 3-(2-methyl-1-benzothiophen-1-ium-1-yl)benzoate?
The IUPAC name of 2-(4-nitrophenyl)propan-2-yl 3-(2-methyl-1-benzothiophen-1-ium-1-yl)benzoate (CID 169017803) is 2-(4-nitrophenyl)propan-2-yl 3-(2-methyl-1-benzothiophen-1-ium-1-yl)benzoate.
What is the SMILES notation for 2-(4-nitrophenyl)propan-2-yl 3-(2-methyl-1-benzothiophen-1-ium-1-yl)benzoate?
The canonical SMILES for 2-(4-nitrophenyl)propan-2-yl 3-(2-methyl-1-benzothiophen-1-ium-1-yl)benzoate is Cc1cc2ccccc2[s+]1-c1cccc(C(=O)OC(C)(C)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 2-(4-nitrophenyl)propan-2-yl 3-(2-methyl-1-benzothiophen-1-ium-1-yl)benzoate?
The InChIKey is USSUSYICCDUGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22NO4S/c1-17-15-18-7-4-5-10-23(18)31(17)22-9-6-8-19(16-22)24(27)30-25(2,3)20-11-13-21(14-12-20)26(28)29/h4-16H,1-3H3/q+1.
What are the key properties of 2-(4-nitrophenyl)propan-2-yl 3-(2-methyl-1-benzothiophen-1-ium-1-yl)benzoate?
2-(4-nitrophenyl)propan-2-yl 3-(2-methyl-1-benzothiophen-1-ium-1-yl)benzoate has a molecular weight of 432.52 g/mol, XLogP of 6.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)propan-2-yl 3-(2-methyl-1-benzothiophen-1-ium-1-yl)benzoate is sourced from PubChem (CID 169017803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).