(7E)-6-(thiophen-2-ylmethylimino)-7-(1,1,1-trifluorobut-3-en-2-ylidene)-3H-thieno[3,2-d]pyrimidin-4-one

C15H10F3N3OS2 — CID 143488003

IUPAC(7E)-6-(thiophen-2-ylmethylimino)-7-(1,1,1-trifluorobut-3-en-2-ylidene)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESC=C/C(=C1C(=N\Cc2cccs2)\Sc2c\1nc[nH]c2=O)C(F)(F)F
InChIInChI=1S/C15H10F3N3OS2/c1-2-9(15(16,17)18)10-11-12(13(22)21-7-20-11)24-14(10)19-6-8-4-3-5-23-8/h2-5,7H,1,6H2,(H,20,21,22)/b10-9+,19-14-
InChIKeyXQWCXVUSURSETF-YOTIAXBGSA-N
MW369.39 g/mol
LogP4.04
Rot. Bonds3

About (7E)-6-(thiophen-2-ylmethylimino)-7-(1,1,1-trifluorobut-3-en-2-ylidene)-3H-thieno[3,2-d]pyrimidin-4-one

(7E)-6-(thiophen-2-ylmethylimino)-7-(1,1,1-trifluorobut-3-en-2-ylidene)-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 143488003) has the molecular formula C15H10F3N3OS2 and a molecular weight of 369.39 g/mol. Its IUPAC name is (7E)-6-(thiophen-2-ylmethylimino)-7-(1,1,1-trifluorobut-3-en-2-ylidene)-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name(7E)-6-(thiophen-2-ylmethylimino)-7-(1,1,1-trifluorobut-3-en-2-ylidene)-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID143488003
Molecular FormulaC15H10F3N3OS2
Molecular Weight369.39 g/mol
Exact Mass369.02
IUPAC Name(7E)-6-(thiophen-2-ylmethylimino)-7-(1,1,1-trifluorobut-3-en-2-ylidene)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESC=C/C(=C1C(=N\Cc2cccs2)\Sc2c\1nc[nH]c2=O)C(F)(F)F
InChIInChI=1S/C15H10F3N3OS2/c1-2-9(15(16,17)18)10-11-12(13(22)21-7-20-11)24-14(10)19-6-8-4-3-5-23-8/h2-5,7H,1,6H2,(H,20,21,22)/b10-9+,19-14-
InChIKeyXQWCXVUSURSETF-YOTIAXBGSA-N
XLogP4.04
TPSA58.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7E)-6-(thiophen-2-ylmethylimino)-7-(1,1,1-trifluorobut-3-en-2-ylidene)-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of (7E)-6-(thiophen-2-ylmethylimino)-7-(1,1,1-trifluorobut-3-en-2-ylidene)-3H-thieno[3,2-d]pyrimidin-4-one (CID 143488003) is (7E)-6-(thiophen-2-ylmethylimino)-7-(1,1,1-trifluorobut-3-en-2-ylidene)-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for (7E)-6-(thiophen-2-ylmethylimino)-7-(1,1,1-trifluorobut-3-en-2-ylidene)-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for (7E)-6-(thiophen-2-ylmethylimino)-7-(1,1,1-trifluorobut-3-en-2-ylidene)-3H-thieno[3,2-d]pyrimidin-4-one is C=C/C(=C1C(=N\Cc2cccs2)\Sc2c\1nc[nH]c2=O)C(F)(F)F.
What is the InChIKey of (7E)-6-(thiophen-2-ylmethylimino)-7-(1,1,1-trifluorobut-3-en-2-ylidene)-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is XQWCXVUSURSETF-YOTIAXBGSA-N. The full InChI is InChI=1S/C15H10F3N3OS2/c1-2-9(15(16,17)18)10-11-12(13(22)21-7-20-11)24-14(10)19-6-8-4-3-5-23-8/h2-5,7H,1,6H2,(H,20,21,22)/b10-9+,19-14-.
What are the key properties of (7E)-6-(thiophen-2-ylmethylimino)-7-(1,1,1-trifluorobut-3-en-2-ylidene)-3H-thieno[3,2-d]pyrimidin-4-one?
(7E)-6-(thiophen-2-ylmethylimino)-7-(1,1,1-trifluorobut-3-en-2-ylidene)-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 369.39 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-6-(thiophen-2-ylmethylimino)-7-(1,1,1-trifluorobut-3-en-2-ylidene)-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 143488003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).