(E)-3-(4-methylsulfanylphenyl)-N-(2-phenylpyrimidin-5-yl)prop-2-enamide

C20H17N3OS — CID 134009273

IUPAC(E)-3-(4-methylsulfanylphenyl)-N-(2-phenylpyrimidin-5-yl)prop-2-enamide
SMILESCSc1ccc(/C=C/C(=O)Nc2cnc(-c3ccccc3)nc2)cc1
InChIInChI=1S/C20H17N3OS/c1-25-18-10-7-15(8-11-18)9-12-19(24)23-17-13-21-20(22-14-17)16-5-3-2-4-6-16/h2-14H,1H3,(H,23,24)/b12-9+
InChIKeySFHTVSNWSVNNEQ-FMIVXFBMSA-N
MW347.44 g/mol
LogP4.52
Rot. Bonds5

About (E)-3-(4-methylsulfanylphenyl)-N-(2-phenylpyrimidin-5-yl)prop-2-enamide

(E)-3-(4-methylsulfanylphenyl)-N-(2-phenylpyrimidin-5-yl)prop-2-enamide (PubChem CID 134009273) has the molecular formula C20H17N3OS and a molecular weight of 347.44 g/mol. Its IUPAC name is (E)-3-(4-methylsulfanylphenyl)-N-(2-phenylpyrimidin-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methylsulfanylphenyl)-N-(2-phenylpyrimidin-5-yl)prop-2-enamide
PubChem CID134009273
Molecular FormulaC20H17N3OS
Molecular Weight347.44 g/mol
Exact Mass347.11
IUPAC Name(E)-3-(4-methylsulfanylphenyl)-N-(2-phenylpyrimidin-5-yl)prop-2-enamide
SMILESCSc1ccc(/C=C/C(=O)Nc2cnc(-c3ccccc3)nc2)cc1
InChIInChI=1S/C20H17N3OS/c1-25-18-10-7-15(8-11-18)9-12-19(24)23-17-13-21-20(22-14-17)16-5-3-2-4-6-16/h2-14H,1H3,(H,23,24)/b12-9+
InChIKeySFHTVSNWSVNNEQ-FMIVXFBMSA-N
XLogP4.52
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-acetamidophenyl)-N-(2-phenylpyrimidin-5-yl)prop-2-enamide
CID 134056288
3-(4-methylsulfanylphenyl)-N-phenylprop-2-enamide
CID 4879248
(E)-3-(3-methylphenyl)-N-(2-phenylpyrimidin-5-yl)prop-2-enamide
CID 46457220
N-[2-methyl-3-[[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 52702481
3-phenyl-N-quinolin-3-ylprop-2-enamide
CID 4000416
(E)-N,3-diphenylprop-2-enamide;ethane
CID 123527291
N-cyclopropyl-4-[(E)-3-(4-methylsulfanylanilino)-3-oxoprop-1-enyl]benzamide
CID 35736991
(E)-N-(1H-benzimidazol-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 2583293
(E)-N-(3-methylsulfanylphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9072683
N-(4-tert-butylphenyl)-3-(4-phenylphenyl)prop-2-enamide
CID 4136318
(E)-3-(4-methoxyphenyl)-N-(2-methoxypyrimidin-5-yl)prop-2-enamide
CID 122301600
4-(3-anilino-3-oxoprop-1-enyl)benzamide
CID 77047630

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methylsulfanylphenyl)-N-(2-phenylpyrimidin-5-yl)prop-2-enamide?
The IUPAC name of (E)-3-(4-methylsulfanylphenyl)-N-(2-phenylpyrimidin-5-yl)prop-2-enamide (CID 134009273) is (E)-3-(4-methylsulfanylphenyl)-N-(2-phenylpyrimidin-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-methylsulfanylphenyl)-N-(2-phenylpyrimidin-5-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-methylsulfanylphenyl)-N-(2-phenylpyrimidin-5-yl)prop-2-enamide is CSc1ccc(/C=C/C(=O)Nc2cnc(-c3ccccc3)nc2)cc1.
What is the InChIKey of (E)-3-(4-methylsulfanylphenyl)-N-(2-phenylpyrimidin-5-yl)prop-2-enamide?
The InChIKey is SFHTVSNWSVNNEQ-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H17N3OS/c1-25-18-10-7-15(8-11-18)9-12-19(24)23-17-13-21-20(22-14-17)16-5-3-2-4-6-16/h2-14H,1H3,(H,23,24)/b12-9+.
What are the key properties of (E)-3-(4-methylsulfanylphenyl)-N-(2-phenylpyrimidin-5-yl)prop-2-enamide?
(E)-3-(4-methylsulfanylphenyl)-N-(2-phenylpyrimidin-5-yl)prop-2-enamide has a molecular weight of 347.44 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methylsulfanylphenyl)-N-(2-phenylpyrimidin-5-yl)prop-2-enamide is sourced from PubChem (CID 134009273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).