4-chloro-N,8-dimethyl-N-[3-(trifluoromethyl)phenyl]thieno[3,2-c]quinoline-2-carboxamide

C21H14ClF3N2OS — CID 46256947

IUPAC4-chloro-N,8-dimethyl-N-[3-(trifluoromethyl)phenyl]thieno[3,2-c]quinoline-2-carboxamide
SMILESCc1ccc2nc(Cl)c3cc(C(=O)N(C)c4cccc(C(F)(F)F)c4)sc3c2c1
InChIInChI=1S/C21H14ClF3N2OS/c1-11-6-7-16-14(8-11)18-15(19(22)26-16)10-17(29-18)20(28)27(2)13-5-3-4-12(9-13)21(23,24)25/h3-10H,1-2H3
InChIKeyFQKBNPNNMVNKJR-UHFFFAOYSA-N
MW434.87 g/mol
LogP6.71
Rot. Bonds2

About 4-chloro-N,8-dimethyl-N-[3-(trifluoromethyl)phenyl]thieno[3,2-c]quinoline-2-carboxamide

4-chloro-N,8-dimethyl-N-[3-(trifluoromethyl)phenyl]thieno[3,2-c]quinoline-2-carboxamide (PubChem CID 46256947) has the molecular formula C21H14ClF3N2OS and a molecular weight of 434.87 g/mol. Its IUPAC name is 4-chloro-N,8-dimethyl-N-[3-(trifluoromethyl)phenyl]thieno[3,2-c]quinoline-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N,8-dimethyl-N-[3-(trifluoromethyl)phenyl]thieno[3,2-c]quinoline-2-carboxamide
PubChem CID46256947
Molecular FormulaC21H14ClF3N2OS
Molecular Weight434.87 g/mol
Exact Mass434.05
IUPAC Name4-chloro-N,8-dimethyl-N-[3-(trifluoromethyl)phenyl]thieno[3,2-c]quinoline-2-carboxamide
SMILESCc1ccc2nc(Cl)c3cc(C(=O)N(C)c4cccc(C(F)(F)F)c4)sc3c2c1
InChIInChI=1S/C21H14ClF3N2OS/c1-11-6-7-16-14(8-11)18-15(19(22)26-16)10-17(29-18)20(28)27(2)13-5-3-4-12(9-13)21(23,24)25/h3-10H,1-2H3
InChIKeyFQKBNPNNMVNKJR-UHFFFAOYSA-N
XLogP6.71
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.87
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N,8-dimethyl-N-[3-(trifluoromethyl)phenyl]thieno[3,2-c]quinoline-2-carboxamide?
The IUPAC name of 4-chloro-N,8-dimethyl-N-[3-(trifluoromethyl)phenyl]thieno[3,2-c]quinoline-2-carboxamide (CID 46256947) is 4-chloro-N,8-dimethyl-N-[3-(trifluoromethyl)phenyl]thieno[3,2-c]quinoline-2-carboxamide.
What is the SMILES notation for 4-chloro-N,8-dimethyl-N-[3-(trifluoromethyl)phenyl]thieno[3,2-c]quinoline-2-carboxamide?
The canonical SMILES for 4-chloro-N,8-dimethyl-N-[3-(trifluoromethyl)phenyl]thieno[3,2-c]quinoline-2-carboxamide is Cc1ccc2nc(Cl)c3cc(C(=O)N(C)c4cccc(C(F)(F)F)c4)sc3c2c1.
What is the InChIKey of 4-chloro-N,8-dimethyl-N-[3-(trifluoromethyl)phenyl]thieno[3,2-c]quinoline-2-carboxamide?
The InChIKey is FQKBNPNNMVNKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N2OS/c1-11-6-7-16-14(8-11)18-15(19(22)26-16)10-17(29-18)20(28)27(2)13-5-3-4-12(9-13)21(23,24)25/h3-10H,1-2H3.
What are the key properties of 4-chloro-N,8-dimethyl-N-[3-(trifluoromethyl)phenyl]thieno[3,2-c]quinoline-2-carboxamide?
4-chloro-N,8-dimethyl-N-[3-(trifluoromethyl)phenyl]thieno[3,2-c]quinoline-2-carboxamide has a molecular weight of 434.87 g/mol, XLogP of 6.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N,8-dimethyl-N-[3-(trifluoromethyl)phenyl]thieno[3,2-c]quinoline-2-carboxamide is sourced from PubChem (CID 46256947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).