5,6-dimethyl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-one

C16H12F3N3OS — CID 2460288

IUPAC5,6-dimethyl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(N=Cc3ccc(C(F)(F)F)cc3)c(=O)c2c1C
InChIInChI=1S/C16H12F3N3OS/c1-9-10(2)24-14-13(9)15(23)22(8-20-14)21-7-11-3-5-12(6-4-11)16(17,18)19/h3-8H,1-2H3
InChIKeyMQIBYEYDEFZCLE-UHFFFAOYSA-N
MW351.35 g/mol
LogP3.98
Rot. Bonds2

About 5,6-dimethyl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-one (PubChem CID 2460288) has the molecular formula C16H12F3N3OS and a molecular weight of 351.35 g/mol. Its IUPAC name is 5,6-dimethyl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-one
PubChem CID2460288
Molecular FormulaC16H12F3N3OS
Molecular Weight351.35 g/mol
Exact Mass351.07
IUPAC Name5,6-dimethyl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(N=Cc3ccc(C(F)(F)F)cc3)c(=O)c2c1C
InChIInChI=1S/C16H12F3N3OS/c1-9-10(2)24-14-13(9)15(23)22(8-20-14)21-7-11-3-5-12(6-4-11)16(17,18)19/h3-8H,1-2H3
InChIKeyMQIBYEYDEFZCLE-UHFFFAOYSA-N
XLogP3.98
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 53.98
H-Bond Donors ≤ 50
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 5,6-dimethyl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-one (CID 2460288) is 5,6-dimethyl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-one is Cc1sc2ncn(N=Cc3ccc(C(F)(F)F)cc3)c(=O)c2c1C.
What is the InChIKey of 5,6-dimethyl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is MQIBYEYDEFZCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3OS/c1-9-10(2)24-14-13(9)15(23)22(8-20-14)21-7-11-3-5-12(6-4-11)16(17,18)19/h3-8H,1-2H3.
What are the key properties of 5,6-dimethyl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 351.35 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2460288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).