N-methyl-4-[(E)-2-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-1-enyl]benzamide

C17H15N3O2S — CID 99819506

IUPACN-methyl-4-[(E)-2-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-1-enyl]benzamide
SMILESCNC(=O)c1ccc(/C=C(\C)c2nc3sccc3c(=O)[nH]2)cc1
InChIInChI=1S/C17H15N3O2S/c1-10(9-11-3-5-12(6-4-11)15(21)18-2)14-19-16(22)13-7-8-23-17(13)20-14/h3-9H,1-2H3,(H,18,21)(H,19,20,22)/b10-9+
InChIKeyURUYQMFOCMBEHE-MDZDMXLPSA-N
MW325.39 g/mol
LogP2.90
Rot. Bonds3

About N-methyl-4-[(E)-2-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-1-enyl]benzamide

N-methyl-4-[(E)-2-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-1-enyl]benzamide (PubChem CID 99819506) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is N-methyl-4-[(E)-2-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-1-enyl]benzamide.

Molecular Properties

Compound NameN-methyl-4-[(E)-2-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-1-enyl]benzamide
PubChem CID99819506
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC NameN-methyl-4-[(E)-2-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-1-enyl]benzamide
SMILESCNC(=O)c1ccc(/C=C(\C)c2nc3sccc3c(=O)[nH]2)cc1
InChIInChI=1S/C17H15N3O2S/c1-10(9-11-3-5-12(6-4-11)15(21)18-2)14-19-16(22)13-7-8-23-17(13)20-14/h3-9H,1-2H3,(H,18,21)(H,19,20,22)/b10-9+
InChIKeyURUYQMFOCMBEHE-MDZDMXLPSA-N
XLogP2.90
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(E)-2-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-1-enyl]benzamide?
The IUPAC name of N-methyl-4-[(E)-2-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-1-enyl]benzamide (CID 99819506) is N-methyl-4-[(E)-2-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-1-enyl]benzamide.
What is the SMILES notation for N-methyl-4-[(E)-2-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-1-enyl]benzamide?
The canonical SMILES for N-methyl-4-[(E)-2-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-1-enyl]benzamide is CNC(=O)c1ccc(/C=C(\C)c2nc3sccc3c(=O)[nH]2)cc1.
What is the InChIKey of N-methyl-4-[(E)-2-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-1-enyl]benzamide?
The InChIKey is URUYQMFOCMBEHE-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H15N3O2S/c1-10(9-11-3-5-12(6-4-11)15(21)18-2)14-19-16(22)13-7-8-23-17(13)20-14/h3-9H,1-2H3,(H,18,21)(H,19,20,22)/b10-9+.
What are the key properties of N-methyl-4-[(E)-2-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-1-enyl]benzamide?
N-methyl-4-[(E)-2-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-1-enyl]benzamide has a molecular weight of 325.39 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(E)-2-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-1-enyl]benzamide is sourced from PubChem (CID 99819506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).