5-amino-2-(3-methoxy-2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one

C18H13F3N2O4S — CID 23316030

IUPAC5-amino-2-(3-methoxy-2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one
SMILESCOc1cccc(C2SC(N)=C(c3cccc(C(F)(F)F)c3)C2=O)c1[N+](=O)[O-]
InChIInChI=1S/C18H13F3N2O4S/c1-27-12-7-3-6-11(14(12)23(25)26)16-15(24)13(17(22)28-16)9-4-2-5-10(8-9)18(19,20)21/h2-8,16H,22H2,1H3
InChIKeyNXDJMRJORDFCME-UHFFFAOYSA-N
MW410.37 g/mol
LogP4.31
Rot. Bonds4

About 5-amino-2-(3-methoxy-2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one

5-amino-2-(3-methoxy-2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one (PubChem CID 23316030) has the molecular formula C18H13F3N2O4S and a molecular weight of 410.37 g/mol. Its IUPAC name is 5-amino-2-(3-methoxy-2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one.

Molecular Properties

Compound Name5-amino-2-(3-methoxy-2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one
PubChem CID23316030
Molecular FormulaC18H13F3N2O4S
Molecular Weight410.37 g/mol
Exact Mass410.05
IUPAC Name5-amino-2-(3-methoxy-2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one
SMILESCOc1cccc(C2SC(N)=C(c3cccc(C(F)(F)F)c3)C2=O)c1[N+](=O)[O-]
InChIInChI=1S/C18H13F3N2O4S/c1-27-12-7-3-6-11(14(12)23(25)26)16-15(24)13(17(22)28-16)9-4-2-5-10(8-9)18(19,20)21/h2-8,16H,22H2,1H3
InChIKeyNXDJMRJORDFCME-UHFFFAOYSA-N
XLogP4.31
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.37
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

1-methoxy-3-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]benzene
CID 119024630
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CID 88666373
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CID 22153191
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CID 154353850
3-(2-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline
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1,3-bis(3-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]benzene
CID 141365870
2-methoxy-1-methyl-4-[3-(trifluoromethyl)phenyl]benzene
CID 134627143
4-(2-methoxyphenoxy)-6-[3-(trifluoromethyl)phenyl]pyrimidin-5-amine
CID 83285562
4-chloro-2-methoxy-1-[3-(trifluoromethyl)phenyl]benzene
CID 134627944
3-amino-5-(fluoromethyl)-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one
CID 22153066
6-methoxy-4-methyl-8-nitro-2-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]quinoline
CID 50993596
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CID 134627212

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(3-methoxy-2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one?
The IUPAC name of 5-amino-2-(3-methoxy-2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one (CID 23316030) is 5-amino-2-(3-methoxy-2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one.
What is the SMILES notation for 5-amino-2-(3-methoxy-2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one?
The canonical SMILES for 5-amino-2-(3-methoxy-2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one is COc1cccc(C2SC(N)=C(c3cccc(C(F)(F)F)c3)C2=O)c1[N+](=O)[O-].
What is the InChIKey of 5-amino-2-(3-methoxy-2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one?
The InChIKey is NXDJMRJORDFCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O4S/c1-27-12-7-3-6-11(14(12)23(25)26)16-15(24)13(17(22)28-16)9-4-2-5-10(8-9)18(19,20)21/h2-8,16H,22H2,1H3.
What are the key properties of 5-amino-2-(3-methoxy-2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one?
5-amino-2-(3-methoxy-2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one has a molecular weight of 410.37 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(3-methoxy-2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one is sourced from PubChem (CID 23316030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).