3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)propanamide

C17H14F3N3O2S2 — CID 1164779

IUPAC3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)propanamide
SMILESO=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCc1cccs1
InChIInChI=1S/C17H14F3N3O2S2/c18-17(19,20)14-9-12(13-4-1-6-25-13)22-16(23-14)27-8-5-15(24)21-10-11-3-2-7-26-11/h1-4,6-7,9H,5,8,10H2,(H,21,24)
InChIKeyCGLWSFSZUQXNLM-UHFFFAOYSA-N
MW413.45 g/mol
LogP4.62
Rot. Bonds7

About 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)propanamide

3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 1164779) has the molecular formula C17H14F3N3O2S2 and a molecular weight of 413.45 g/mol. Its IUPAC name is 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)propanamide
PubChem CID1164779
Molecular FormulaC17H14F3N3O2S2
Molecular Weight413.45 g/mol
Exact Mass413.05
IUPAC Name3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)propanamide
SMILESO=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCc1cccs1
InChIInChI=1S/C17H14F3N3O2S2/c18-17(19,20)14-9-12(13-4-1-6-25-13)22-16(23-14)27-8-5-15(24)21-10-11-3-2-7-26-11/h1-4,6-7,9H,5,8,10H2,(H,21,24)
InChIKeyCGLWSFSZUQXNLM-UHFFFAOYSA-N
XLogP4.62
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)propanamide (CID 1164779) is 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)propanamide is O=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCc1cccs1.
What is the InChIKey of 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is CGLWSFSZUQXNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O2S2/c18-17(19,20)14-9-12(13-4-1-6-25-13)22-16(23-14)27-8-5-15(24)21-10-11-3-2-7-26-11/h1-4,6-7,9H,5,8,10H2,(H,21,24).
What are the key properties of 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)propanamide?
3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 413.45 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 1164779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).