(E)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide

C19H15F3N4O3S — CID 52550102

IUPAC(E)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
SMILESCn1c(=O)c2cc(NC(=O)/C=C/c3ccc(SC(F)(F)F)cc3)cnc2n(C)c1=O
InChIInChI=1S/C19H15F3N4O3S/c1-25-16-14(17(28)26(2)18(25)29)9-12(10-23-16)24-15(27)8-5-11-3-6-13(7-4-11)30-19(20,21)22/h3-10H,1-2H3,(H,24,27)/b8-5+
InChIKeyOWDJSYLJSJETFT-VMPITWQZSA-N
MW436.42 g/mol
LogP2.90
Rot. Bonds4

About (E)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide

(E)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide (PubChem CID 52550102) has the molecular formula C19H15F3N4O3S and a molecular weight of 436.42 g/mol. Its IUPAC name is (E)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
PubChem CID52550102
Molecular FormulaC19H15F3N4O3S
Molecular Weight436.42 g/mol
Exact Mass436.08
IUPAC Name(E)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
SMILESCn1c(=O)c2cc(NC(=O)/C=C/c3ccc(SC(F)(F)F)cc3)cnc2n(C)c1=O
InChIInChI=1S/C19H15F3N4O3S/c1-25-16-14(17(28)26(2)18(25)29)9-12(10-23-16)24-15(27)8-5-11-3-6-13(7-4-11)30-19(20,21)22/h3-10H,1-2H3,(H,24,27)/b8-5+
InChIKeyOWDJSYLJSJETFT-VMPITWQZSA-N
XLogP2.90
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 55457385
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)prop-2-enamide
CID 55456862
(E)-3-(5-bromothiophen-2-yl)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)prop-2-enamide
CID 55456953
N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-3,3,3-trifluoropropanamide
CID 132971059
(E)-3-(1,3-benzothiazol-2-yl)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)prop-2-enamide
CID 134009038
(E)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enamide
CID 55457929
(E)-N-(1-methylpyrazol-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 134026287
N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide
CID 55582809
N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-2,5-difluorobenzamide
CID 134009067
N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 55457131
N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 134009028
N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 55456698

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide (CID 52550102) is (E)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide is Cn1c(=O)c2cc(NC(=O)/C=C/c3ccc(SC(F)(F)F)cc3)cnc2n(C)c1=O.
What is the InChIKey of (E)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide?
The InChIKey is OWDJSYLJSJETFT-VMPITWQZSA-N. The full InChI is InChI=1S/C19H15F3N4O3S/c1-25-16-14(17(28)26(2)18(25)29)9-12(10-23-16)24-15(27)8-5-11-3-6-13(7-4-11)30-19(20,21)22/h3-10H,1-2H3,(H,24,27)/b8-5+.
What are the key properties of (E)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide?
(E)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide has a molecular weight of 436.42 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide is sourced from PubChem (CID 52550102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).