methyl 2-amino-6-[4-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C14H13F3N4O2S — CID 75365606

IUPACmethyl 2-amino-6-[4-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(N)sc2c1CCN(c1nccc(C(F)(F)F)n1)C2
InChIInChI=1S/C14H13F3N4O2S/c1-23-12(22)10-7-3-5-21(6-8(7)24-11(10)18)13-19-4-2-9(20-13)14(15,16)17/h2,4H,3,5-6,18H2,1H3
InChIKeyABLZSJPGAZBUAL-UHFFFAOYSA-N
MW358.35 g/mol
LogP2.49
Rot. Bonds2

About methyl 2-amino-6-[4-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

methyl 2-amino-6-[4-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 75365606) has the molecular formula C14H13F3N4O2S and a molecular weight of 358.35 g/mol. Its IUPAC name is methyl 2-amino-6-[4-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-6-[4-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID75365606
Molecular FormulaC14H13F3N4O2S
Molecular Weight358.35 g/mol
Exact Mass358.07
IUPAC Namemethyl 2-amino-6-[4-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(N)sc2c1CCN(c1nccc(C(F)(F)F)n1)C2
InChIInChI=1S/C14H13F3N4O2S/c1-23-12(22)10-7-3-5-21(6-8(7)24-11(10)18)13-19-4-2-9(20-13)14(15,16)17/h2,4H,3,5-6,18H2,1H3
InChIKeyABLZSJPGAZBUAL-UHFFFAOYSA-N
XLogP2.49
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-[4-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 2-amino-6-[4-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 75365606) is methyl 2-amino-6-[4-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-amino-6-[4-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-amino-6-[4-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(N)sc2c1CCN(c1nccc(C(F)(F)F)n1)C2.
What is the InChIKey of methyl 2-amino-6-[4-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is ABLZSJPGAZBUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O2S/c1-23-12(22)10-7-3-5-21(6-8(7)24-11(10)18)13-19-4-2-9(20-13)14(15,16)17/h2,4H,3,5-6,18H2,1H3.
What are the key properties of methyl 2-amino-6-[4-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
methyl 2-amino-6-[4-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 358.35 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-[4-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 75365606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).