(E)-N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-3-thiophen-3-ylprop-2-enamide

C13H17NO3S — CID 97041013

IUPAC(E)-N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-3-thiophen-3-ylprop-2-enamide
SMILESCN(C[C@H]1COCCO1)C(=O)/C=C/c1ccsc1
InChIInChI=1S/C13H17NO3S/c1-14(8-12-9-16-5-6-17-12)13(15)3-2-11-4-7-18-10-11/h2-4,7,10,12H,5-6,8-9H2,1H3/b3-2+/t12-/m0/s1
InChIKeySEMSPJPMGXYUAL-JDGPPOGSSA-N
MW267.35 g/mol
LogP1.64
Rot. Bonds4

About (E)-N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-3-thiophen-3-ylprop-2-enamide

(E)-N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-3-thiophen-3-ylprop-2-enamide (PubChem CID 97041013) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is (E)-N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-3-thiophen-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-3-thiophen-3-ylprop-2-enamide
PubChem CID97041013
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name(E)-N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-3-thiophen-3-ylprop-2-enamide
SMILESCN(C[C@H]1COCCO1)C(=O)/C=C/c1ccsc1
InChIInChI=1S/C13H17NO3S/c1-14(8-12-9-16-5-6-17-12)13(15)3-2-11-4-7-18-10-11/h2-4,7,10,12H,5-6,8-9H2,1H3/b3-2+/t12-/m0/s1
InChIKeySEMSPJPMGXYUAL-JDGPPOGSSA-N
XLogP1.64
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.64
H-Bond Donors ≤ 50
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)-N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-3-thiophen-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-3-thiophen-3-ylprop-2-enamide (CID 97041013) is (E)-N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-3-thiophen-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-3-thiophen-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-3-thiophen-3-ylprop-2-enamide is CN(C[C@H]1COCCO1)C(=O)/C=C/c1ccsc1.
What is the InChIKey of (E)-N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-3-thiophen-3-ylprop-2-enamide?
The InChIKey is SEMSPJPMGXYUAL-JDGPPOGSSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-14(8-12-9-16-5-6-17-12)13(15)3-2-11-4-7-18-10-11/h2-4,7,10,12H,5-6,8-9H2,1H3/b3-2+/t12-/m0/s1.
What are the key properties of (E)-N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-3-thiophen-3-ylprop-2-enamide?
(E)-N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-3-thiophen-3-ylprop-2-enamide has a molecular weight of 267.35 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-3-thiophen-3-ylprop-2-enamide is sourced from PubChem (CID 97041013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).