(E)-3-(5-bromothiophen-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide

C12H14BrNO2S — CID 51148126

IUPAC(E)-3-(5-bromothiophen-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)s1)NCC1CCCO1
InChIInChI=1S/C12H14BrNO2S/c13-11-5-3-10(17-11)4-6-12(15)14-8-9-2-1-7-16-9/h3-6,9H,1-2,7-8H2,(H,14,15)/b6-4+
InChIKeyBNJYLCVHRQKEKU-GQCTYLIASA-N
MW316.22 g/mol
LogP2.82
Rot. Bonds4

About (E)-3-(5-bromothiophen-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide

(E)-3-(5-bromothiophen-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide (PubChem CID 51148126) has the molecular formula C12H14BrNO2S and a molecular weight of 316.22 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
PubChem CID51148126
Molecular FormulaC12H14BrNO2S
Molecular Weight316.22 g/mol
Exact Mass314.99
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)s1)NCC1CCCO1
InChIInChI=1S/C12H14BrNO2S/c13-11-5-3-10(17-11)4-6-12(15)14-8-9-2-1-7-16-9/h3-6,9H,1-2,7-8H2,(H,14,15)/b6-4+
InChIKeyBNJYLCVHRQKEKU-GQCTYLIASA-N
XLogP2.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 55415747
(E)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 43072228
(E)-N-[[(2S)-oxolan-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide
CID 896790
(E)-3-(3-bromophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 7964689
(E)-3-(4-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 825443
2-[(5-bromothiophen-2-yl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide
CID 112991395
(E)-3-(2-cyanophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 47136479
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 43064010
(E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 2336227
(E)-3-(2-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 895784
(E)-3-(1,3-benzodioxol-5-yl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 725844
3-(5-bromothiophen-2-yl)-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide
CID 95063975

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide (CID 51148126) is (E)-3-(5-bromothiophen-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide is O=C(/C=C/c1ccc(Br)s1)NCC1CCCO1.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
The InChIKey is BNJYLCVHRQKEKU-GQCTYLIASA-N. The full InChI is InChI=1S/C12H14BrNO2S/c13-11-5-3-10(17-11)4-6-12(15)14-8-9-2-1-7-16-9/h3-6,9H,1-2,7-8H2,(H,14,15)/b6-4+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
(E)-3-(5-bromothiophen-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide has a molecular weight of 316.22 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 51148126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).