2-(4-oxo-3-prop-2-enylpyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide

C14H13F3N4O2S — CID 38835808

IUPAC2-(4-oxo-3-prop-2-enylpyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESC=CCn1c(SCC(=O)NCC(F)(F)F)nc2ncccc2c1=O
InChIInChI=1S/C14H13F3N4O2S/c1-2-6-21-12(23)9-4-3-5-18-11(9)20-13(21)24-7-10(22)19-8-14(15,16)17/h2-5H,1,6-8H2,(H,19,22)
InChIKeyIUDHSWJZEXQOGE-UHFFFAOYSA-N
MW358.35 g/mol
LogP1.75
Rot. Bonds6

About 2-(4-oxo-3-prop-2-enylpyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide

2-(4-oxo-3-prop-2-enylpyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 38835808) has the molecular formula C14H13F3N4O2S and a molecular weight of 358.35 g/mol. Its IUPAC name is 2-(4-oxo-3-prop-2-enylpyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-(4-oxo-3-prop-2-enylpyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID38835808
Molecular FormulaC14H13F3N4O2S
Molecular Weight358.35 g/mol
Exact Mass358.07
IUPAC Name2-(4-oxo-3-prop-2-enylpyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESC=CCn1c(SCC(=O)NCC(F)(F)F)nc2ncccc2c1=O
InChIInChI=1S/C14H13F3N4O2S/c1-2-6-21-12(23)9-4-3-5-18-11(9)20-13(21)24-7-10(22)19-8-14(15,16)17/h2-5H,1,6-8H2,(H,19,22)
InChIKeyIUDHSWJZEXQOGE-UHFFFAOYSA-N
XLogP1.75
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 51.75
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

2-(4-oxo-3-phenylpyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 38834993
N-(2-methylphenyl)-2-(4-oxo-3-prop-2-enylpyrido[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 38836190
N-(3,4-dimethylphenyl)-2-(4-oxo-3-prop-2-enylpyrido[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 38836226
N-ethyl-2-[3-(2-methoxyethyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 38836757
N-butyl-2-(3-ethyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 17442753
2-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 20879157
N-[(4-chlorophenyl)methyl]-2-(3-ethyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 17462773
2-(3-ethyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-methylbutyl)acetamide
CID 38835366
N-tert-butyl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 2696280
2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 8674945
2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-ethylacetamide
CID 2487705
N-[(3-chlorophenyl)methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 9407357

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-3-prop-2-enylpyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-(4-oxo-3-prop-2-enylpyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide (CID 38835808) is 2-(4-oxo-3-prop-2-enylpyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-(4-oxo-3-prop-2-enylpyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-(4-oxo-3-prop-2-enylpyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide is C=CCn1c(SCC(=O)NCC(F)(F)F)nc2ncccc2c1=O.
What is the InChIKey of 2-(4-oxo-3-prop-2-enylpyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is IUDHSWJZEXQOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O2S/c1-2-6-21-12(23)9-4-3-5-18-11(9)20-13(21)24-7-10(22)19-8-14(15,16)17/h2-5H,1,6-8H2,(H,19,22).
What are the key properties of 2-(4-oxo-3-prop-2-enylpyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide?
2-(4-oxo-3-prop-2-enylpyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 358.35 g/mol, XLogP of 1.75, 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-enylpyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 38835808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).