(E)-N-benzyl-3-(3-fluorophenyl)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide

C23H18FN3O2S — CID 166435672

IUPAC(E)-N-benzyl-3-(3-fluorophenyl)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc(F)c1)N(Cc1ccccc1)Cc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C23H18FN3O2S/c24-18-8-4-7-16(13-18)9-10-21(28)27(14-17-5-2-1-3-6-17)15-20-25-19-11-12-30-22(19)23(29)26-20/h1-13H,14-15H2,(H,25,26,29)/b10-9+
InChIKeyFESKPVJFIKVUAB-MDZDMXLPSA-N
MW419.48 g/mol
LogP4.37
Rot. Bonds6

About (E)-N-benzyl-3-(3-fluorophenyl)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide

(E)-N-benzyl-3-(3-fluorophenyl)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide (PubChem CID 166435672) has the molecular formula C23H18FN3O2S and a molecular weight of 419.48 g/mol. Its IUPAC name is (E)-N-benzyl-3-(3-fluorophenyl)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-3-(3-fluorophenyl)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide
PubChem CID166435672
Molecular FormulaC23H18FN3O2S
Molecular Weight419.48 g/mol
Exact Mass419.11
IUPAC Name(E)-N-benzyl-3-(3-fluorophenyl)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc(F)c1)N(Cc1ccccc1)Cc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C23H18FN3O2S/c24-18-8-4-7-16(13-18)9-10-21(28)27(14-17-5-2-1-3-6-17)15-20-25-19-11-12-30-22(19)23(29)26-20/h1-13H,14-15H2,(H,25,26,29)/b10-9+
InChIKeyFESKPVJFIKVUAB-MDZDMXLPSA-N
XLogP4.37
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.37
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-(3-fluorophenyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide
CID 135887307
(E)-N-benzyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 135687203
2-[[(3-fluorophenyl)methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135777082
N-methyl-4-[(E)-3-oxo-3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl-propylamino]prop-1-enyl]benzamide
CID 135939382
(E)-N-benzyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
CID 135738149
N-benzyl-2-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrrolidine-3-carboxamide
CID 166218037
N-benzyl-2-(3-fluorophenyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135738129
N-benzyl-3-(3-fluorophenyl)-N-methylprop-2-enamide
CID 78774303
N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylprop-2-enamide
CID 135417663
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide
CID 137278147
(Z)-N,N-dibenzyl-3-phenylprop-2-enamide
CID 11163228
N-methyl-2-[(3-methylphenyl)methylsulfanyl]-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide
CID 137294316

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-3-(3-fluorophenyl)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-N-benzyl-3-(3-fluorophenyl)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide (CID 166435672) is (E)-N-benzyl-3-(3-fluorophenyl)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-3-(3-fluorophenyl)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-3-(3-fluorophenyl)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide is O=C(/C=C/c1cccc(F)c1)N(Cc1ccccc1)Cc1nc2ccsc2c(=O)[nH]1.
What is the InChIKey of (E)-N-benzyl-3-(3-fluorophenyl)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide?
The InChIKey is FESKPVJFIKVUAB-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H18FN3O2S/c24-18-8-4-7-16(13-18)9-10-21(28)27(14-17-5-2-1-3-6-17)15-20-25-19-11-12-30-22(19)23(29)26-20/h1-13H,14-15H2,(H,25,26,29)/b10-9+.
What are the key properties of (E)-N-benzyl-3-(3-fluorophenyl)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide?
(E)-N-benzyl-3-(3-fluorophenyl)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide has a molecular weight of 419.48 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-3-(3-fluorophenyl)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 166435672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).