2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide

C12H12F3N3O2S2 — CID 78764198

IUPAC2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(Sc1nc2sccc2c(=O)n1C)C(=O)NCC(F)(F)F
InChIInChI=1S/C12H12F3N3O2S2/c1-6(8(19)16-5-12(13,14)15)22-11-17-9-7(3-4-21-9)10(20)18(11)2/h3-4,6H,5H2,1-2H3,(H,16,19)
InChIKeyRIFXWIPUOFSUCZ-UHFFFAOYSA-N
MW351.38 g/mol
LogP2.15
Rot. Bonds4

About 2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide

2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 78764198) has the molecular formula C12H12F3N3O2S2 and a molecular weight of 351.38 g/mol. Its IUPAC name is 2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID78764198
Molecular FormulaC12H12F3N3O2S2
Molecular Weight351.38 g/mol
Exact Mass351.03
IUPAC Name2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(Sc1nc2sccc2c(=O)n1C)C(=O)NCC(F)(F)F
InChIInChI=1S/C12H12F3N3O2S2/c1-6(8(19)16-5-12(13,14)15)22-11-17-9-7(3-4-21-9)10(20)18(11)2/h3-4,6H,5H2,1-2H3,(H,16,19)
InChIKeyRIFXWIPUOFSUCZ-UHFFFAOYSA-N
XLogP2.15
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide (CID 78764198) is 2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide is CC(Sc1nc2sccc2c(=O)n1C)C(=O)NCC(F)(F)F.
What is the InChIKey of 2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is RIFXWIPUOFSUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2S2/c1-6(8(19)16-5-12(13,14)15)22-11-17-9-7(3-4-21-9)10(20)18(11)2/h3-4,6H,5H2,1-2H3,(H,16,19).
What are the key properties of 2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 351.38 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 78764198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).