2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide

C19H16F3N3O2S2 — CID 55322676

IUPAC2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESC=CCn1c(SC(C)C(=O)Nc2cccc(C(F)(F)F)c2)nc2sccc2c1=O
InChIInChI=1S/C19H16F3N3O2S2/c1-3-8-25-17(27)14-7-9-28-16(14)24-18(25)29-11(2)15(26)23-13-6-4-5-12(10-13)19(20,21)22/h3-7,9-11H,1,8H2,2H3,(H,23,26)
InChIKeyBMTXUKZRAOJBAP-UHFFFAOYSA-N
MW439.48 g/mol
LogP4.78
Rot. Bonds6

About 2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide

2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 55322676) has the molecular formula C19H16F3N3O2S2 and a molecular weight of 439.48 g/mol. Its IUPAC name is 2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide
PubChem CID55322676
Molecular FormulaC19H16F3N3O2S2
Molecular Weight439.48 g/mol
Exact Mass439.06
IUPAC Name2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESC=CCn1c(SC(C)C(=O)Nc2cccc(C(F)(F)F)c2)nc2sccc2c1=O
InChIInChI=1S/C19H16F3N3O2S2/c1-3-8-25-17(27)14-7-9-28-16(14)24-18(25)29-11(2)15(26)23-13-6-4-5-12(10-13)19(20,21)22/h3-7,9-11H,1,8H2,2H3,(H,23,26)
InChIKeyBMTXUKZRAOJBAP-UHFFFAOYSA-N
XLogP4.78
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylpropyl)-2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 51234622
N-(3-fluorophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 51234714
N-(2-methylpropylcarbamoyl)-2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 46803072
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-phenylpropanamide
CID 4814030
(2R)-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-phenylpropanamide
CID 2514569
2-[1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 55418279
(2S)-N-naphthalen-2-yl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 8616048
2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 16504994
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 42973241
N-(2-methylpropyl)-2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 42794276
N-(3-nitrophenyl)-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide
CID 4575870
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 51141622

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide (CID 55322676) is 2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide is C=CCn1c(SC(C)C(=O)Nc2cccc(C(F)(F)F)c2)nc2sccc2c1=O.
What is the InChIKey of 2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is BMTXUKZRAOJBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O2S2/c1-3-8-25-17(27)14-7-9-28-16(14)24-18(25)29-11(2)15(26)23-13-6-4-5-12(10-13)19(20,21)22/h3-7,9-11H,1,8H2,2H3,(H,23,26).
What are the key properties of 2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide?
2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 439.48 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 55322676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).