(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)prop-2-enamide

C23H25N3O3S — CID 46538357

IUPAC(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)prop-2-enamide
SMILESCc1ccc(CN(CCc2ccccc2)C(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)s1
InChIInChI=1S/C23H25N3O3S/c1-17-9-11-20(30-17)16-26(14-13-18-7-5-4-6-8-18)21(27)12-10-19-15-24(2)23(29)25(3)22(19)28/h4-12,15H,13-14,16H2,1-3H3/b12-10+
InChIKeyUXIWXUJHECISDS-ZRDIBKRKSA-N
MW423.54 g/mol
LogP2.74
Rot. Bonds7

About (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)prop-2-enamide

(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)prop-2-enamide (PubChem CID 46538357) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)prop-2-enamide
PubChem CID46538357
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)prop-2-enamide
SMILESCc1ccc(CN(CCc2ccccc2)C(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)s1
InChIInChI=1S/C23H25N3O3S/c1-17-9-11-20(30-17)16-26(14-13-18-7-5-4-6-8-18)21(27)12-10-19-15-24(2)23(29)25(3)22(19)28/h4-12,15H,13-14,16H2,1-3H3/b12-10+
InChIKeyUXIWXUJHECISDS-ZRDIBKRKSA-N
XLogP2.74
TPSA64.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 52.74
H-Bond Donors ≤ 50
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-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)prop-2-enamide (CID 46538357) is (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)prop-2-enamide is Cc1ccc(CN(CCc2ccccc2)C(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)s1.
What is the InChIKey of (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)prop-2-enamide?
The InChIKey is UXIWXUJHECISDS-ZRDIBKRKSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-17-9-11-20(30-17)16-26(14-13-18-7-5-4-6-8-18)21(27)12-10-19-15-24(2)23(29)25(3)22(19)28/h4-12,15H,13-14,16H2,1-3H3/b12-10+.
What are the key properties of (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)prop-2-enamide?
(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)prop-2-enamide has a molecular weight of 423.54 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 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-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)prop-2-enamide is sourced from PubChem (CID 46538357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).