(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(2-methyl-1-thiophen-2-ylpropyl)prop-2-enamide

C17H21N3O3S — CID 17465808

IUPAC(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(2-methyl-1-thiophen-2-ylpropyl)prop-2-enamide
SMILESCC(C)C(NC(=O)/C=C/c1cn(C)c(=O)n(C)c1=O)c1cccs1
InChIInChI=1S/C17H21N3O3S/c1-11(2)15(13-6-5-9-24-13)18-14(21)8-7-12-10-19(3)17(23)20(4)16(12)22/h5-11,15H,1-4H3,(H,18,21)/b8-7+
InChIKeyBINLOIDNZBMNFG-BQYQJAHWSA-N
MW347.44 g/mol
LogP1.67
Rot. Bonds5

About (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(2-methyl-1-thiophen-2-ylpropyl)prop-2-enamide

(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(2-methyl-1-thiophen-2-ylpropyl)prop-2-enamide (PubChem CID 17465808) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(2-methyl-1-thiophen-2-ylpropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(2-methyl-1-thiophen-2-ylpropyl)prop-2-enamide
PubChem CID17465808
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(2-methyl-1-thiophen-2-ylpropyl)prop-2-enamide
SMILESCC(C)C(NC(=O)/C=C/c1cn(C)c(=O)n(C)c1=O)c1cccs1
InChIInChI=1S/C17H21N3O3S/c1-11(2)15(13-6-5-9-24-13)18-14(21)8-7-12-10-19(3)17(23)20(4)16(12)22/h5-11,15H,1-4H3,(H,18,21)/b8-7+
InChIKeyBINLOIDNZBMNFG-BQYQJAHWSA-N
XLogP1.67
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(2-methyl-1-thiophen-2-ylpropyl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(2-methyl-1-thiophen-2-ylpropyl)prop-2-enamide (CID 17465808) is (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(2-methyl-1-thiophen-2-ylpropyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(2-methyl-1-thiophen-2-ylpropyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(2-methyl-1-thiophen-2-ylpropyl)prop-2-enamide is CC(C)C(NC(=O)/C=C/c1cn(C)c(=O)n(C)c1=O)c1cccs1.
What is the InChIKey of (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(2-methyl-1-thiophen-2-ylpropyl)prop-2-enamide?
The InChIKey is BINLOIDNZBMNFG-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-11(2)15(13-6-5-9-24-13)18-14(21)8-7-12-10-19(3)17(23)20(4)16(12)22/h5-11,15H,1-4H3,(H,18,21)/b8-7+.
What are the key properties of (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(2-methyl-1-thiophen-2-ylpropyl)prop-2-enamide?
(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(2-methyl-1-thiophen-2-ylpropyl)prop-2-enamide has a molecular weight of 347.44 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(2-methyl-1-thiophen-2-ylpropyl)prop-2-enamide is sourced from PubChem (CID 17465808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).