2-phenyl-3-[2-(1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one

C18H12F3N3OS2 — CID 25144901

IUPAC2-phenyl-3-[2-(1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2c(C(F)(F)F)csc2nc(-c2ccccc2)n1CCc1cscn1
InChIInChI=1S/C18H12F3N3OS2/c19-18(20,21)13-9-27-16-14(13)17(25)24(7-6-12-8-26-10-22-12)15(23-16)11-4-2-1-3-5-11/h1-5,8-10H,6-7H2
InChIKeyFSSMDMBXGRRUKD-UHFFFAOYSA-N
MW407.44 g/mol
LogP4.84
Rot. Bonds4

About 2-phenyl-3-[2-(1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one

2-phenyl-3-[2-(1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 25144901) has the molecular formula C18H12F3N3OS2 and a molecular weight of 407.44 g/mol. Its IUPAC name is 2-phenyl-3-[2-(1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-phenyl-3-[2-(1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID25144901
Molecular FormulaC18H12F3N3OS2
Molecular Weight407.44 g/mol
Exact Mass407.04
IUPAC Name2-phenyl-3-[2-(1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2c(C(F)(F)F)csc2nc(-c2ccccc2)n1CCc1cscn1
InChIInChI=1S/C18H12F3N3OS2/c19-18(20,21)13-9-27-16-14(13)17(25)24(7-6-12-8-26-10-22-12)15(23-16)11-4-2-1-3-5-11/h1-5,8-10H,6-7H2
InChIKeyFSSMDMBXGRRUKD-UHFFFAOYSA-N
XLogP4.84
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-phenyl-3-[2-(1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-(4-oxo-2,5-diphenylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 28898547
4-phenyl-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-imidazole-2-thione
CID 55259317
3-(2-bromoethyl)-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 82027815
2-(4-oxo-2-phenyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 28898565
2-sulfanylidene-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-thieno[3,2-d]pyrimidin-4-one
CID 63825689
1-methyl-3-(1,3-thiazol-4-ylmethyl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 71933639
2,7-diphenyl-3-prop-2-ynyl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 53375930
5,6-dimethyl-2-sulfanylidene-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-thieno[2,3-d]pyrimidin-4-one
CID 63825516
ethyl 5-amino-2-methyl-1-[2-(1,3-thiazol-4-yl)ethyl]imidazole-4-carboxylate
CID 63824459
2-(4-oxo-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 28528792
3-[2-(4-hydroxyphenyl)ethyl]-2-phenylquinazolin-4-one
CID 142893421
2-phenyl-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28529540

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-[2-(1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-phenyl-3-[2-(1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one (CID 25144901) is 2-phenyl-3-[2-(1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-phenyl-3-[2-(1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-phenyl-3-[2-(1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one is O=c1c2c(C(F)(F)F)csc2nc(-c2ccccc2)n1CCc1cscn1.
What is the InChIKey of 2-phenyl-3-[2-(1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is FSSMDMBXGRRUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3OS2/c19-18(20,21)13-9-27-16-14(13)17(25)24(7-6-12-8-26-10-22-12)15(23-16)11-4-2-1-3-5-11/h1-5,8-10H,6-7H2.
What are the key properties of 2-phenyl-3-[2-(1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one?
2-phenyl-3-[2-(1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 407.44 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-[2-(1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 25144901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).