(E)-3-(5-bromothiophen-3-yl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide

C12H13BrN2O2S — CID 47160443

IUPAC(E)-3-(5-bromothiophen-3-yl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
SMILESCOCCCNC(=O)/C(C#N)=C/c1csc(Br)c1
InChIInChI=1S/C12H13BrN2O2S/c1-17-4-2-3-15-12(16)10(7-14)5-9-6-11(13)18-8-9/h5-6,8H,2-4H2,1H3,(H,15,16)/b10-5+
InChIKeyVHSYMOQYLWEWPO-BJMVGYQFSA-N
MW329.22 g/mol
LogP2.57
Rot. Bonds6

About (E)-3-(5-bromothiophen-3-yl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide

(E)-3-(5-bromothiophen-3-yl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide (PubChem CID 47160443) has the molecular formula C12H13BrN2O2S and a molecular weight of 329.22 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-3-yl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-3-yl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
PubChem CID47160443
Molecular FormulaC12H13BrN2O2S
Molecular Weight329.22 g/mol
Exact Mass327.99
IUPAC Name(E)-3-(5-bromothiophen-3-yl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
SMILESCOCCCNC(=O)/C(C#N)=C/c1csc(Br)c1
InChIInChI=1S/C12H13BrN2O2S/c1-17-4-2-3-15-12(16)10(7-14)5-9-6-11(13)18-8-9/h5-6,8H,2-4H2,1H3,(H,15,16)/b10-5+
InChIKeyVHSYMOQYLWEWPO-BJMVGYQFSA-N
XLogP2.57
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.22
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (E)-3-(5-bromothiophen-3-yl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide?
The IUPAC name of (E)-3-(5-bromothiophen-3-yl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide (CID 47160443) is (E)-3-(5-bromothiophen-3-yl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-3-yl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromothiophen-3-yl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide is COCCCNC(=O)/C(C#N)=C/c1csc(Br)c1.
What is the InChIKey of (E)-3-(5-bromothiophen-3-yl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide?
The InChIKey is VHSYMOQYLWEWPO-BJMVGYQFSA-N. The full InChI is InChI=1S/C12H13BrN2O2S/c1-17-4-2-3-15-12(16)10(7-14)5-9-6-11(13)18-8-9/h5-6,8H,2-4H2,1H3,(H,15,16)/b10-5+.
What are the key properties of (E)-3-(5-bromothiophen-3-yl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide?
(E)-3-(5-bromothiophen-3-yl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide has a molecular weight of 329.22 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-3-yl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide is sourced from PubChem (CID 47160443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).