(E)-N-[3-[[2-(3-cyanoanilino)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-enamide

C24H21N5O2S — CID 162651474

IUPAC(E)-N-[3-[[2-(3-cyanoanilino)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-enamide
SMILESC/C=C/C(=O)Nc1cccc(Oc2nc(Nc3cccc(C#N)c3)nc3c2CSCC3)c1
InChIInChI=1S/C24H21N5O2S/c1-2-5-22(30)26-18-8-4-9-19(13-18)31-23-20-15-32-11-10-21(20)28-24(29-23)27-17-7-3-6-16(12-17)14-25/h2-9,12-13H,10-11,15H2,1H3,(H,26,30)(H,27,28,29)/b5-2+
InChIKeyRSXSGLJPCAOGCE-GORDUTHDSA-N
MW443.53 g/mol
LogP5.19
Rot. Bonds6

About (E)-N-[3-[[2-(3-cyanoanilino)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-enamide

(E)-N-[3-[[2-(3-cyanoanilino)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-enamide (PubChem CID 162651474) has the molecular formula C24H21N5O2S and a molecular weight of 443.53 g/mol. Its IUPAC name is (E)-N-[3-[[2-(3-cyanoanilino)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[[2-(3-cyanoanilino)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-enamide
PubChem CID162651474
Molecular FormulaC24H21N5O2S
Molecular Weight443.53 g/mol
Exact Mass443.14
IUPAC Name(E)-N-[3-[[2-(3-cyanoanilino)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-enamide
SMILESC/C=C/C(=O)Nc1cccc(Oc2nc(Nc3cccc(C#N)c3)nc3c2CSCC3)c1
InChIInChI=1S/C24H21N5O2S/c1-2-5-22(30)26-18-8-4-9-19(13-18)31-23-20-15-32-11-10-21(20)28-24(29-23)27-17-7-3-6-16(12-17)14-25/h2-9,12-13H,10-11,15H2,1H3,(H,26,30)(H,27,28,29)/b5-2+
InChIKeyRSXSGLJPCAOGCE-GORDUTHDSA-N
XLogP5.19
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.53
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-cyanophenyl)but-2-enamide
CID 72539251
N-[3-[2-(3-cyanoanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-methylbut-2-enamide
CID 162658973
(E)-N-[3-[2-(3-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]but-2-enamide
CID 162675094
(E)-N-[3-[2-(4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]but-2-enamide
CID 162654768
(E)-N-(3-cyanophenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 2707623
(E)-N-[3-[[3-chloro-6-(4-piperazin-1-ylanilino)-2-pyridinyl]oxy]phenyl]but-2-enamide
CID 146696115
1-N-(3-cyanophenyl)-3-N-(3-methoxyphenyl)benzene-1,3-dicarboxamide
CID 109057633
3-[4-[(3-acetyl-6-methyl-2-pyridinyl)oxy]anilino]benzonitrile
CID 144835649
methyl 4-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112931651
N-(3-cyanophenyl)-3-methoxybenzamide
CID 2707607
2-(3-cyanoanilino)-N-(4-methoxyphenyl)-6-methylpyrimidine-4-carboxamide
CID 109337603
3-cyano-N-(3-methoxyphenyl)benzamide
CID 2709744

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[[2-(3-cyanoanilino)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-enamide?
The IUPAC name of (E)-N-[3-[[2-(3-cyanoanilino)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-enamide (CID 162651474) is (E)-N-[3-[[2-(3-cyanoanilino)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-enamide.
What is the SMILES notation for (E)-N-[3-[[2-(3-cyanoanilino)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-enamide?
The canonical SMILES for (E)-N-[3-[[2-(3-cyanoanilino)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-enamide is C/C=C/C(=O)Nc1cccc(Oc2nc(Nc3cccc(C#N)c3)nc3c2CSCC3)c1.
What is the InChIKey of (E)-N-[3-[[2-(3-cyanoanilino)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-enamide?
The InChIKey is RSXSGLJPCAOGCE-GORDUTHDSA-N. The full InChI is InChI=1S/C24H21N5O2S/c1-2-5-22(30)26-18-8-4-9-19(13-18)31-23-20-15-32-11-10-21(20)28-24(29-23)27-17-7-3-6-16(12-17)14-25/h2-9,12-13H,10-11,15H2,1H3,(H,26,30)(H,27,28,29)/b5-2+.
What are the key properties of (E)-N-[3-[[2-(3-cyanoanilino)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-enamide?
(E)-N-[3-[[2-(3-cyanoanilino)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-enamide has a molecular weight of 443.53 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[[2-(3-cyanoanilino)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-enamide is sourced from PubChem (CID 162651474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).