2-[(1R)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one

C18H11ClF3N3O2S2 — CID 40880777

IUPAC2-[(1R)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC[C@@H](Sc1ncc(C(F)(F)F)cc1Cl)c1nc2scc(-c3ccco3)c2c(=O)[nH]1
InChIInChI=1S/C18H11ClF3N3O2S2/c1-8(29-16-11(19)5-9(6-23-16)18(20,21)22)14-24-15(26)13-10(7-28-17(13)25-14)12-3-2-4-27-12/h2-8H,1H3,(H,24,25,26)/t8-/m1/s1
InChIKeyTYKNZIZVDPPTJU-MRVPVSSYSA-N
MW457.89 g/mol
LogP6.17
Rot. Bonds4

About 2-[(1R)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one

2-[(1R)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 40880777) has the molecular formula C18H11ClF3N3O2S2 and a molecular weight of 457.89 g/mol. Its IUPAC name is 2-[(1R)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(1R)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID40880777
Molecular FormulaC18H11ClF3N3O2S2
Molecular Weight457.89 g/mol
Exact Mass456.99
IUPAC Name2-[(1R)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC[C@@H](Sc1ncc(C(F)(F)F)cc1Cl)c1nc2scc(-c3ccco3)c2c(=O)[nH]1
InChIInChI=1S/C18H11ClF3N3O2S2/c1-8(29-16-11(19)5-9(6-23-16)18(20,21)22)14-24-15(26)13-10(7-28-17(13)25-14)12-3-2-4-27-12/h2-8H,1H3,(H,24,25,26)/t8-/m1/s1
InChIKeyTYKNZIZVDPPTJU-MRVPVSSYSA-N
XLogP6.17
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.89
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(furan-2-yl)-2-[1-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 46648123
5-(furan-2-yl)-2-[1-(2-methylphenyl)sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 60561787
5-(furan-2-yl)-2-(1-thieno[3,2-d]pyrimidin-4-ylsulfanylethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46661869
2-[1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46648568
2-[1-[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]ethylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 78831205
5-(furan-2-yl)-2-[1-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 55477304
5-(furan-2-yl)-2-[1-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42923510
5-(furan-2-yl)-2-[1-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 55483477
5-(furan-2-yl)-2-[(1R)-1-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 35423681
2-[1-[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]ethylsulfanyl]-3-methylthieno[3,2-d]pyrimidin-4-one
CID 46661465
5-(furan-2-yl)-2-[1-[(1-methylpyrazol-3-yl)methylsulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 75456629
5-(furan-2-yl)-2-[1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42892290

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(1R)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 40880777) is 2-[(1R)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(1R)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(1R)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one is C[C@@H](Sc1ncc(C(F)(F)F)cc1Cl)c1nc2scc(-c3ccco3)c2c(=O)[nH]1.
What is the InChIKey of 2-[(1R)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is TYKNZIZVDPPTJU-MRVPVSSYSA-N. The full InChI is InChI=1S/C18H11ClF3N3O2S2/c1-8(29-16-11(19)5-9(6-23-16)18(20,21)22)14-24-15(26)13-10(7-28-17(13)25-14)12-3-2-4-27-12/h2-8H,1H3,(H,24,25,26)/t8-/m1/s1.
What are the key properties of 2-[(1R)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(1R)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 457.89 g/mol, XLogP of 6.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 40880777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).