3-amino-4-methyl-N-[(2,4,5-trifluorophenyl)methyl]thieno[2,3-c]pyridine-2-carboxamide

C16H12F3N3OS — CID 90005328

IUPAC3-amino-4-methyl-N-[(2,4,5-trifluorophenyl)methyl]thieno[2,3-c]pyridine-2-carboxamide
SMILESCc1cncc2sc(C(=O)NCc3cc(F)c(F)cc3F)c(N)c12
InChIInChI=1S/C16H12F3N3OS/c1-7-4-21-6-12-13(7)14(20)15(24-12)16(23)22-5-8-2-10(18)11(19)3-9(8)17/h2-4,6H,5,20H2,1H3,(H,22,23)
InChIKeyJGISWBOKHFUFAI-UHFFFAOYSA-N
MW351.35 g/mol
LogP3.53
Rot. Bonds3

About 3-amino-4-methyl-N-[(2,4,5-trifluorophenyl)methyl]thieno[2,3-c]pyridine-2-carboxamide

3-amino-4-methyl-N-[(2,4,5-trifluorophenyl)methyl]thieno[2,3-c]pyridine-2-carboxamide (PubChem CID 90005328) has the molecular formula C16H12F3N3OS and a molecular weight of 351.35 g/mol. Its IUPAC name is 3-amino-4-methyl-N-[(2,4,5-trifluorophenyl)methyl]thieno[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-methyl-N-[(2,4,5-trifluorophenyl)methyl]thieno[2,3-c]pyridine-2-carboxamide
PubChem CID90005328
Molecular FormulaC16H12F3N3OS
Molecular Weight351.35 g/mol
Exact Mass351.07
IUPAC Name3-amino-4-methyl-N-[(2,4,5-trifluorophenyl)methyl]thieno[2,3-c]pyridine-2-carboxamide
SMILESCc1cncc2sc(C(=O)NCc3cc(F)c(F)cc3F)c(N)c12
InChIInChI=1S/C16H12F3N3OS/c1-7-4-21-6-12-13(7)14(20)15(24-12)16(23)22-5-8-2-10(18)11(19)3-9(8)17/h2-4,6H,5,20H2,1H3,(H,22,23)
InChIKeyJGISWBOKHFUFAI-UHFFFAOYSA-N
XLogP3.53
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methyl-N-[(2,4,5-trifluorophenyl)methyl]thieno[2,3-c]pyridine-2-carboxamide?
The IUPAC name of 3-amino-4-methyl-N-[(2,4,5-trifluorophenyl)methyl]thieno[2,3-c]pyridine-2-carboxamide (CID 90005328) is 3-amino-4-methyl-N-[(2,4,5-trifluorophenyl)methyl]thieno[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-4-methyl-N-[(2,4,5-trifluorophenyl)methyl]thieno[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-4-methyl-N-[(2,4,5-trifluorophenyl)methyl]thieno[2,3-c]pyridine-2-carboxamide is Cc1cncc2sc(C(=O)NCc3cc(F)c(F)cc3F)c(N)c12.
What is the InChIKey of 3-amino-4-methyl-N-[(2,4,5-trifluorophenyl)methyl]thieno[2,3-c]pyridine-2-carboxamide?
The InChIKey is JGISWBOKHFUFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3OS/c1-7-4-21-6-12-13(7)14(20)15(24-12)16(23)22-5-8-2-10(18)11(19)3-9(8)17/h2-4,6H,5,20H2,1H3,(H,22,23).
What are the key properties of 3-amino-4-methyl-N-[(2,4,5-trifluorophenyl)methyl]thieno[2,3-c]pyridine-2-carboxamide?
3-amino-4-methyl-N-[(2,4,5-trifluorophenyl)methyl]thieno[2,3-c]pyridine-2-carboxamide has a molecular weight of 351.35 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methyl-N-[(2,4,5-trifluorophenyl)methyl]thieno[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 90005328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).