(E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-methyl-N-(1-pyrimidin-4-ylethyl)prop-2-enamide

C15H17N3O2S — CID 131921269

IUPAC(E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-methyl-N-(1-pyrimidin-4-ylethyl)prop-2-enamide
SMILESCC(c1ccncn1)N(C)C(=O)/C=C/c1cc(CO)cs1
InChIInChI=1S/C15H17N3O2S/c1-11(14-5-6-16-10-17-14)18(2)15(20)4-3-13-7-12(8-19)9-21-13/h3-7,9-11,19H,8H2,1-2H3/b4-3+
InChIKeyUJRREPBPNIZXSN-ONEGZZNKSA-N
MW303.39 g/mol
LogP2.26
Rot. Bonds5

About (E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-methyl-N-(1-pyrimidin-4-ylethyl)prop-2-enamide

(E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-methyl-N-(1-pyrimidin-4-ylethyl)prop-2-enamide (PubChem CID 131921269) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is (E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-methyl-N-(1-pyrimidin-4-ylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-methyl-N-(1-pyrimidin-4-ylethyl)prop-2-enamide
PubChem CID131921269
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name(E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-methyl-N-(1-pyrimidin-4-ylethyl)prop-2-enamide
SMILESCC(c1ccncn1)N(C)C(=O)/C=C/c1cc(CO)cs1
InChIInChI=1S/C15H17N3O2S/c1-11(14-5-6-16-10-17-14)18(2)15(20)4-3-13-7-12(8-19)9-21-13/h3-7,9-11,19H,8H2,1-2H3/b4-3+
InChIKeyUJRREPBPNIZXSN-ONEGZZNKSA-N
XLogP2.26
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-(hydroxymethyl)thiophen-2-yl]-N-methyl-N-(1-pyrimidin-4-ylethyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-methyl-N-(1-pyrimidin-4-ylethyl)prop-2-enamide (CID 131921269) is (E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-methyl-N-(1-pyrimidin-4-ylethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-methyl-N-(1-pyrimidin-4-ylethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-methyl-N-(1-pyrimidin-4-ylethyl)prop-2-enamide is CC(c1ccncn1)N(C)C(=O)/C=C/c1cc(CO)cs1.
What is the InChIKey of (E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-methyl-N-(1-pyrimidin-4-ylethyl)prop-2-enamide?
The InChIKey is UJRREPBPNIZXSN-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-11(14-5-6-16-10-17-14)18(2)15(20)4-3-13-7-12(8-19)9-21-13/h3-7,9-11,19H,8H2,1-2H3/b4-3+.
What are the key properties of (E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-methyl-N-(1-pyrimidin-4-ylethyl)prop-2-enamide?
(E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-methyl-N-(1-pyrimidin-4-ylethyl)prop-2-enamide has a molecular weight of 303.39 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-methyl-N-(1-pyrimidin-4-ylethyl)prop-2-enamide is sourced from PubChem (CID 131921269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).