(E)-2-cyano-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-phenylprop-2-enamide

C22H17N5O3S — CID 126149204

IUPAC(E)-2-cyano-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-phenylprop-2-enamide
SMILESCc1cc(C)nc(Sc2ccc(/C=C(\C#N)C(=O)Nc3ccccc3)cc2[N+](=O)[O-])n1
InChIInChI=1S/C22H17N5O3S/c1-14-10-15(2)25-22(24-14)31-20-9-8-16(12-19(20)27(29)30)11-17(13-23)21(28)26-18-6-4-3-5-7-18/h3-12H,1-2H3,(H,26,28)/b17-11+
InChIKeyFMNZNBWLZDBGRW-GZTJUZNOSA-N
MW431.48 g/mol
LogP4.70
Rot. Bonds6

About (E)-2-cyano-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-phenylprop-2-enamide

(E)-2-cyano-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-phenylprop-2-enamide (PubChem CID 126149204) has the molecular formula C22H17N5O3S and a molecular weight of 431.48 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-phenylprop-2-enamide
PubChem CID126149204
Molecular FormulaC22H17N5O3S
Molecular Weight431.48 g/mol
Exact Mass431.11
IUPAC Name(E)-2-cyano-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-phenylprop-2-enamide
SMILESCc1cc(C)nc(Sc2ccc(/C=C(\C#N)C(=O)Nc3ccccc3)cc2[N+](=O)[O-])n1
InChIInChI=1S/C22H17N5O3S/c1-14-10-15(2)25-22(24-14)31-20-9-8-16(12-19(20)27(29)30)11-17(13-23)21(28)26-18-6-4-3-5-7-18/h3-12H,1-2H3,(H,26,28)/b17-11+
InChIKeyFMNZNBWLZDBGRW-GZTJUZNOSA-N
XLogP4.70
TPSA121.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-benzoyl-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]prop-2-enenitrile
CID 21381236
2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]propanedinitrile
CID 18774429
(E)-2-cyano-N-(4-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-enamide
CID 6032535
(Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]prop-2-enamide
CID 21381282
3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 5210051
(Z)-2-cyano-N-(2-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-enamide
CID 39378630
(Z)-2-cyano-3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]-N-(4-phenoxyphenyl)prop-2-enamide
CID 92953465
2-cyano-3-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 3443288
4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2-nitrophenolate
CID 7333267
(Z)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 94841549
(Z)-N-benzyl-2-cyano-3-(4-methyl-3-nitrophenyl)prop-2-enamide
CID 124656977
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]prop-2-enamide
CID 39378556

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-phenylprop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-phenylprop-2-enamide (CID 126149204) is (E)-2-cyano-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-phenylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-phenylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-phenylprop-2-enamide is Cc1cc(C)nc(Sc2ccc(/C=C(\C#N)C(=O)Nc3ccccc3)cc2[N+](=O)[O-])n1.
What is the InChIKey of (E)-2-cyano-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-phenylprop-2-enamide?
The InChIKey is FMNZNBWLZDBGRW-GZTJUZNOSA-N. The full InChI is InChI=1S/C22H17N5O3S/c1-14-10-15(2)25-22(24-14)31-20-9-8-16(12-19(20)27(29)30)11-17(13-23)21(28)26-18-6-4-3-5-7-18/h3-12H,1-2H3,(H,26,28)/b17-11+.
What are the key properties of (E)-2-cyano-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-phenylprop-2-enamide?
(E)-2-cyano-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-phenylprop-2-enamide has a molecular weight of 431.48 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-phenylprop-2-enamide is sourced from PubChem (CID 126149204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).