3-[5-(2-bromophenyl)thiophen-2-yl]-2-cyano-N-(1-methoxypropan-2-yl)prop-2-enamide

C18H17BrN2O2S — CID 71942916

IUPAC3-[5-(2-bromophenyl)thiophen-2-yl]-2-cyano-N-(1-methoxypropan-2-yl)prop-2-enamide
SMILESCOCC(C)NC(=O)C(C#N)=Cc1ccc(-c2ccccc2Br)s1
InChIInChI=1S/C18H17BrN2O2S/c1-12(11-23-2)21-18(22)13(10-20)9-14-7-8-17(24-14)15-5-3-4-6-16(15)19/h3-9,12H,11H2,1-2H3,(H,21,22)
InChIKeyJSJQBQNVSGJXEE-UHFFFAOYSA-N
MW405.32 g/mol
LogP4.24
Rot. Bonds6

About 3-[5-(2-bromophenyl)thiophen-2-yl]-2-cyano-N-(1-methoxypropan-2-yl)prop-2-enamide

3-[5-(2-bromophenyl)thiophen-2-yl]-2-cyano-N-(1-methoxypropan-2-yl)prop-2-enamide (PubChem CID 71942916) has the molecular formula C18H17BrN2O2S and a molecular weight of 405.32 g/mol. Its IUPAC name is 3-[5-(2-bromophenyl)thiophen-2-yl]-2-cyano-N-(1-methoxypropan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name3-[5-(2-bromophenyl)thiophen-2-yl]-2-cyano-N-(1-methoxypropan-2-yl)prop-2-enamide
PubChem CID71942916
Molecular FormulaC18H17BrN2O2S
Molecular Weight405.32 g/mol
Exact Mass404.02
IUPAC Name3-[5-(2-bromophenyl)thiophen-2-yl]-2-cyano-N-(1-methoxypropan-2-yl)prop-2-enamide
SMILESCOCC(C)NC(=O)C(C#N)=Cc1ccc(-c2ccccc2Br)s1
InChIInChI=1S/C18H17BrN2O2S/c1-12(11-23-2)21-18(22)13(10-20)9-14-7-8-17(24-14)15-5-3-4-6-16(15)19/h3-9,12H,11H2,1-2H3,(H,21,22)
InChIKeyJSJQBQNVSGJXEE-UHFFFAOYSA-N
XLogP4.24
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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-[5-(2-bromophenyl)thiophen-2-yl]-2-cyano-N-(1-methoxypropan-2-yl)prop-2-enamide?
The IUPAC name of 3-[5-(2-bromophenyl)thiophen-2-yl]-2-cyano-N-(1-methoxypropan-2-yl)prop-2-enamide (CID 71942916) is 3-[5-(2-bromophenyl)thiophen-2-yl]-2-cyano-N-(1-methoxypropan-2-yl)prop-2-enamide.
What is the SMILES notation for 3-[5-(2-bromophenyl)thiophen-2-yl]-2-cyano-N-(1-methoxypropan-2-yl)prop-2-enamide?
The canonical SMILES for 3-[5-(2-bromophenyl)thiophen-2-yl]-2-cyano-N-(1-methoxypropan-2-yl)prop-2-enamide is COCC(C)NC(=O)C(C#N)=Cc1ccc(-c2ccccc2Br)s1.
What is the InChIKey of 3-[5-(2-bromophenyl)thiophen-2-yl]-2-cyano-N-(1-methoxypropan-2-yl)prop-2-enamide?
The InChIKey is JSJQBQNVSGJXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O2S/c1-12(11-23-2)21-18(22)13(10-20)9-14-7-8-17(24-14)15-5-3-4-6-16(15)19/h3-9,12H,11H2,1-2H3,(H,21,22).
What are the key properties of 3-[5-(2-bromophenyl)thiophen-2-yl]-2-cyano-N-(1-methoxypropan-2-yl)prop-2-enamide?
3-[5-(2-bromophenyl)thiophen-2-yl]-2-cyano-N-(1-methoxypropan-2-yl)prop-2-enamide has a molecular weight of 405.32 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-bromophenyl)thiophen-2-yl]-2-cyano-N-(1-methoxypropan-2-yl)prop-2-enamide is sourced from PubChem (CID 71942916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).