3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]propanamide

C20H20F3N3O2S — CID 16618952

IUPAC3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]propanamide
SMILESCc1sc2ncn(CCC(=O)NC(C)c3cccc(C(F)(F)F)c3)c(=O)c2c1C
InChIInChI=1S/C20H20F3N3O2S/c1-11-13(3)29-18-17(11)19(28)26(10-24-18)8-7-16(27)25-12(2)14-5-4-6-15(9-14)20(21,22)23/h4-6,9-10,12H,7-8H2,1-3H3,(H,25,27)
InChIKeyPFJHAOWPUFHNSP-UHFFFAOYSA-N
MW423.46 g/mol
LogP4.36
Rot. Bonds5

About 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]propanamide

3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]propanamide (PubChem CID 16618952) has the molecular formula C20H20F3N3O2S and a molecular weight of 423.46 g/mol. Its IUPAC name is 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]propanamide.

Molecular Properties

Compound Name3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]propanamide
PubChem CID16618952
Molecular FormulaC20H20F3N3O2S
Molecular Weight423.46 g/mol
Exact Mass423.12
IUPAC Name3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]propanamide
SMILESCc1sc2ncn(CCC(=O)NC(C)c3cccc(C(F)(F)F)c3)c(=O)c2c1C
InChIInChI=1S/C20H20F3N3O2S/c1-11-13(3)29-18-17(11)19(28)26(10-24-18)8-7-16(27)25-12(2)14-5-4-6-15(9-14)20(21,22)23/h4-6,9-10,12H,7-8H2,1-3H3,(H,25,27)
InChIKeyPFJHAOWPUFHNSP-UHFFFAOYSA-N
XLogP4.36
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3,4-dichlorophenyl)ethyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 24624748
N-[1-(4-chlorophenyl)ethyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 16618937
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 6926063
N-[1-[4-(carbamoylamino)phenyl]ethyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 55702517
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]propanamide
CID 16619248
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 16618914
propan-2-yl 3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-3-phenylpropanoate
CID 55512341
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanehydrazide
CID 60713001
4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]butanamide
CID 126478726
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-naphthalen-1-ylpropanamide
CID 16618781
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(1-phenylethoxy)propyl]propanamide
CID 46536850
3-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 1093547

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]propanamide?
The IUPAC name of 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]propanamide (CID 16618952) is 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]propanamide.
What is the SMILES notation for 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]propanamide?
The canonical SMILES for 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]propanamide is Cc1sc2ncn(CCC(=O)NC(C)c3cccc(C(F)(F)F)c3)c(=O)c2c1C.
What is the InChIKey of 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]propanamide?
The InChIKey is PFJHAOWPUFHNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O2S/c1-11-13(3)29-18-17(11)19(28)26(10-24-18)8-7-16(27)25-12(2)14-5-4-6-15(9-14)20(21,22)23/h4-6,9-10,12H,7-8H2,1-3H3,(H,25,27).
What are the key properties of 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]propanamide?
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]propanamide has a molecular weight of 423.46 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]propanamide is sourced from PubChem (CID 16618952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).