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

C24H18F3N3O2S — CID 135687203

IUPAC(E)-N-benzyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)N(Cc1ccccc1)Cc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C24H18F3N3O2S/c25-24(26,27)18-9-6-16(7-10-18)8-11-21(31)30(14-17-4-2-1-3-5-17)15-20-28-19-12-13-33-22(19)23(32)29-20/h1-13H,14-15H2,(H,28,29,32)/b11-8+
InChIKeyUXMGGKWOKLGIAG-DHZHZOJOSA-N
MW469.49 g/mol
LogP5.25
Rot. Bonds6

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

(E)-N-benzyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 135687203) has the molecular formula C24H18F3N3O2S and a molecular weight of 469.49 g/mol. Its IUPAC name is (E)-N-benzyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID135687203
Molecular FormulaC24H18F3N3O2S
Molecular Weight469.49 g/mol
Exact Mass469.11
IUPAC Name(E)-N-benzyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)N(Cc1ccccc1)Cc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C24H18F3N3O2S/c25-24(26,27)18-9-6-16(7-10-18)8-11-21(31)30(14-17-4-2-1-3-5-17)15-20-28-19-12-13-33-22(19)23(32)29-20/h1-13H,14-15H2,(H,28,29,32)/b11-8+
InChIKeyUXMGGKWOKLGIAG-DHZHZOJOSA-N
XLogP5.25
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.49
LogP ≤ 55.25
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)-N-benzyl-3-(3-fluorophenyl)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide
CID 166435672
(E)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 135821128
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)-3-(3-fluorophenyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide
CID 135887307
N-benzyl-2-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrrolidine-3-carboxamide
CID 166218037
2-[[(2-hydroxy-2-phenylpropyl)-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136532006
2-[[[(2R)-2-hydroxy-2-phenylpropyl]-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136857776
(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
(Z)-N,N-dibenzyl-3-phenylprop-2-enamide
CID 11163228
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
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3,3-diphenylpropanamide
CID 135955544

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-benzyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 135687203) is (E)-N-benzyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is O=C(/C=C/c1ccc(C(F)(F)F)cc1)N(Cc1ccccc1)Cc1nc2ccsc2c(=O)[nH]1.
What is the InChIKey of (E)-N-benzyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is UXMGGKWOKLGIAG-DHZHZOJOSA-N. The full InChI is InChI=1S/C24H18F3N3O2S/c25-24(26,27)18-9-6-16(7-10-18)8-11-21(31)30(14-17-4-2-1-3-5-17)15-20-28-19-12-13-33-22(19)23(32)29-20/h1-13H,14-15H2,(H,28,29,32)/b11-8+.
What are the key properties of (E)-N-benzyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-benzyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 469.49 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 135687203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).