3-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethoxy)phenyl]thiophene-2-carboxamide

C18H13F3N2O2S2 — CID 23093997

IUPAC3-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethoxy)phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1cccc(OC(F)(F)F)c1)c1sccc1SCc1ccncc1
InChIInChI=1S/C18H13F3N2O2S2/c19-18(20,21)25-14-3-1-2-13(10-14)23-17(24)16-15(6-9-26-16)27-11-12-4-7-22-8-5-12/h1-10H,11H2,(H,23,24)
InChIKeyBIWYREYBGHKXQT-UHFFFAOYSA-N
MW410.44 g/mol
LogP5.59
Rot. Bonds6

About 3-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethoxy)phenyl]thiophene-2-carboxamide

3-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethoxy)phenyl]thiophene-2-carboxamide (PubChem CID 23093997) has the molecular formula C18H13F3N2O2S2 and a molecular weight of 410.44 g/mol. Its IUPAC name is 3-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethoxy)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethoxy)phenyl]thiophene-2-carboxamide
PubChem CID23093997
Molecular FormulaC18H13F3N2O2S2
Molecular Weight410.44 g/mol
Exact Mass410.04
IUPAC Name3-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethoxy)phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1cccc(OC(F)(F)F)c1)c1sccc1SCc1ccncc1
InChIInChI=1S/C18H13F3N2O2S2/c19-18(20,21)25-14-3-1-2-13(10-14)23-17(24)16-15(6-9-26-16)27-11-12-4-7-22-8-5-12/h1-10H,11H2,(H,23,24)
InChIKeyBIWYREYBGHKXQT-UHFFFAOYSA-N
XLogP5.59
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.44
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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2-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
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N-[(Z)-3-(4-methoxyanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]thiophene-2-carboxamide
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4-(pyridin-4-ylmethylamino)-N-(3-(trifluoromethoxy)phenyl)isothiazole-3-carboxamide
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N-(6-methoxy-3-pyridinyl)-3-methyl-2-thiophenecarboxamide
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Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethoxy)phenyl]thiophene-2-carboxamide?
The IUPAC name of 3-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethoxy)phenyl]thiophene-2-carboxamide (CID 23093997) is 3-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethoxy)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethoxy)phenyl]thiophene-2-carboxamide?
The canonical SMILES for 3-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethoxy)phenyl]thiophene-2-carboxamide is O=C(Nc1cccc(OC(F)(F)F)c1)c1sccc1SCc1ccncc1.
What is the InChIKey of 3-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethoxy)phenyl]thiophene-2-carboxamide?
The InChIKey is BIWYREYBGHKXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O2S2/c19-18(20,21)25-14-3-1-2-13(10-14)23-17(24)16-15(6-9-26-16)27-11-12-4-7-22-8-5-12/h1-10H,11H2,(H,23,24).
What are the key properties of 3-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethoxy)phenyl]thiophene-2-carboxamide?
3-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethoxy)phenyl]thiophene-2-carboxamide has a molecular weight of 410.44 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethoxy)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 23093997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).