3-(4-bromothiophen-2-yl)-N-(3-methoxypropyl)-N-methylprop-2-enamide

C12H16BrNO2S — CID 71870751

IUPAC3-(4-bromothiophen-2-yl)-N-(3-methoxypropyl)-N-methylprop-2-enamide
SMILESCOCCCN(C)C(=O)C=Cc1cc(Br)cs1
InChIInChI=1S/C12H16BrNO2S/c1-14(6-3-7-16-2)12(15)5-4-11-8-10(13)9-17-11/h4-5,8-9H,3,6-7H2,1-2H3
InChIKeyXBLPSTRLGRGHHK-UHFFFAOYSA-N
MW318.24 g/mol
LogP3.02
Rot. Bonds6

About 3-(4-bromothiophen-2-yl)-N-(3-methoxypropyl)-N-methylprop-2-enamide

3-(4-bromothiophen-2-yl)-N-(3-methoxypropyl)-N-methylprop-2-enamide (PubChem CID 71870751) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is 3-(4-bromothiophen-2-yl)-N-(3-methoxypropyl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name3-(4-bromothiophen-2-yl)-N-(3-methoxypropyl)-N-methylprop-2-enamide
PubChem CID71870751
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC Name3-(4-bromothiophen-2-yl)-N-(3-methoxypropyl)-N-methylprop-2-enamide
SMILESCOCCCN(C)C(=O)C=Cc1cc(Br)cs1
InChIInChI=1S/C12H16BrNO2S/c1-14(6-3-7-16-2)12(15)5-4-11-8-10(13)9-17-11/h4-5,8-9H,3,6-7H2,1-2H3
InChIKeyXBLPSTRLGRGHHK-UHFFFAOYSA-N
XLogP3.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromothiophen-2-yl)-N-(3-methoxypropyl)-N-methylprop-2-enamide?
The IUPAC name of 3-(4-bromothiophen-2-yl)-N-(3-methoxypropyl)-N-methylprop-2-enamide (CID 71870751) is 3-(4-bromothiophen-2-yl)-N-(3-methoxypropyl)-N-methylprop-2-enamide.
What is the SMILES notation for 3-(4-bromothiophen-2-yl)-N-(3-methoxypropyl)-N-methylprop-2-enamide?
The canonical SMILES for 3-(4-bromothiophen-2-yl)-N-(3-methoxypropyl)-N-methylprop-2-enamide is COCCCN(C)C(=O)C=Cc1cc(Br)cs1.
What is the InChIKey of 3-(4-bromothiophen-2-yl)-N-(3-methoxypropyl)-N-methylprop-2-enamide?
The InChIKey is XBLPSTRLGRGHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c1-14(6-3-7-16-2)12(15)5-4-11-8-10(13)9-17-11/h4-5,8-9H,3,6-7H2,1-2H3.
What are the key properties of 3-(4-bromothiophen-2-yl)-N-(3-methoxypropyl)-N-methylprop-2-enamide?
3-(4-bromothiophen-2-yl)-N-(3-methoxypropyl)-N-methylprop-2-enamide has a molecular weight of 318.24 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromothiophen-2-yl)-N-(3-methoxypropyl)-N-methylprop-2-enamide is sourced from PubChem (CID 71870751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).