3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C19H14F3N5OS2 — CID 2252937

IUPAC3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCCc1nnc(NC(=O)c2sc3nc(-c4ccccc4)cc(C(F)(F)F)c3c2N)s1
InChIInChI=1S/C19H14F3N5OS2/c1-2-12-26-27-18(29-12)25-16(28)15-14(23)13-10(19(20,21)22)8-11(24-17(13)30-15)9-6-4-3-5-7-9/h3-8H,2,23H2,1H3,(H,25,27,28)
InChIKeyVDJKZXITLMGTDZ-UHFFFAOYSA-N
MW449.48 g/mol
LogP5.23
Rot. Bonds4

About 3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 2252937) has the molecular formula C19H14F3N5OS2 and a molecular weight of 449.48 g/mol. Its IUPAC name is 3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID2252937
Molecular FormulaC19H14F3N5OS2
Molecular Weight449.48 g/mol
Exact Mass449.06
IUPAC Name3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCCc1nnc(NC(=O)c2sc3nc(-c4ccccc4)cc(C(F)(F)F)c3c2N)s1
InChIInChI=1S/C19H14F3N5OS2/c1-2-12-26-27-18(29-12)25-16(28)15-14(23)13-10(19(20,21)22)8-11(24-17(13)30-15)9-6-4-3-5-7-9/h3-8H,2,23H2,1H3,(H,25,27,28)
InChIKeyVDJKZXITLMGTDZ-UHFFFAOYSA-N
XLogP5.23
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.48
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 2252937) is 3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is CCc1nnc(NC(=O)c2sc3nc(-c4ccccc4)cc(C(F)(F)F)c3c2N)s1.
What is the InChIKey of 3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is VDJKZXITLMGTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5OS2/c1-2-12-26-27-18(29-12)25-16(28)15-14(23)13-10(19(20,21)22)8-11(24-17(13)30-15)9-6-4-3-5-7-9/h3-8H,2,23H2,1H3,(H,25,27,28).
What are the key properties of 3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 449.48 g/mol, XLogP of 5.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 2252937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).