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

C17H14FN3O2S — CID 135887307

IUPAC(E)-3-(3-fluorophenyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide
SMILESCN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)/C=C/c1cccc(F)c1
InChIInChI=1S/C17H14FN3O2S/c1-21(15(22)6-5-11-3-2-4-12(18)9-11)10-14-19-13-7-8-24-16(13)17(23)20-14/h2-9H,10H2,1H3,(H,19,20,23)/b6-5+
InChIKeyIDJUBJHYPSCZCO-AATRIKPKSA-N
MW343.38 g/mol
LogP2.80
Rot. Bonds4

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

(E)-3-(3-fluorophenyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide (PubChem CID 135887307) has the molecular formula C17H14FN3O2S and a molecular weight of 343.38 g/mol. Its IUPAC name is (E)-3-(3-fluorophenyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-fluorophenyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide
PubChem CID135887307
Molecular FormulaC17H14FN3O2S
Molecular Weight343.38 g/mol
Exact Mass343.08
IUPAC Name(E)-3-(3-fluorophenyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide
SMILESCN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)/C=C/c1cccc(F)c1
InChIInChI=1S/C17H14FN3O2S/c1-21(15(22)6-5-11-3-2-4-12(18)9-11)10-14-19-13-7-8-24-16(13)17(23)20-14/h2-9H,10H2,1H3,(H,19,20,23)/b6-5+
InChIKeyIDJUBJHYPSCZCO-AATRIKPKSA-N
XLogP2.80
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.80
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-fluorophenyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-fluorophenyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide (CID 135887307) is (E)-3-(3-fluorophenyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-fluorophenyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-fluorophenyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide is CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)/C=C/c1cccc(F)c1.
What is the InChIKey of (E)-3-(3-fluorophenyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide?
The InChIKey is IDJUBJHYPSCZCO-AATRIKPKSA-N. The full InChI is InChI=1S/C17H14FN3O2S/c1-21(15(22)6-5-11-3-2-4-12(18)9-11)10-14-19-13-7-8-24-16(13)17(23)20-14/h2-9H,10H2,1H3,(H,19,20,23)/b6-5+.
What are the key properties of (E)-3-(3-fluorophenyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide?
(E)-3-(3-fluorophenyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide has a molecular weight of 343.38 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-fluorophenyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 135887307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).