3-(4-bromothiophen-2-yl)-N-(2-cyanopropyl)prop-2-enamide

C11H11BrN2OS — CID 71994781

IUPAC3-(4-bromothiophen-2-yl)-N-(2-cyanopropyl)prop-2-enamide
SMILESCC(C#N)CNC(=O)C=Cc1cc(Br)cs1
InChIInChI=1S/C11H11BrN2OS/c1-8(5-13)6-14-11(15)3-2-10-4-9(12)7-16-10/h2-4,7-8H,6H2,1H3,(H,14,15)
InChIKeyFCIFVPAQHFMGBC-UHFFFAOYSA-N
MW299.19 g/mol
LogP2.80
Rot. Bonds4

About 3-(4-bromothiophen-2-yl)-N-(2-cyanopropyl)prop-2-enamide

3-(4-bromothiophen-2-yl)-N-(2-cyanopropyl)prop-2-enamide (PubChem CID 71994781) has the molecular formula C11H11BrN2OS and a molecular weight of 299.19 g/mol. Its IUPAC name is 3-(4-bromothiophen-2-yl)-N-(2-cyanopropyl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-bromothiophen-2-yl)-N-(2-cyanopropyl)prop-2-enamide
PubChem CID71994781
Molecular FormulaC11H11BrN2OS
Molecular Weight299.19 g/mol
Exact Mass297.98
IUPAC Name3-(4-bromothiophen-2-yl)-N-(2-cyanopropyl)prop-2-enamide
SMILESCC(C#N)CNC(=O)C=Cc1cc(Br)cs1
InChIInChI=1S/C11H11BrN2OS/c1-8(5-13)6-14-11(15)3-2-10-4-9(12)7-16-10/h2-4,7-8H,6H2,1H3,(H,14,15)
InChIKeyFCIFVPAQHFMGBC-UHFFFAOYSA-N
XLogP2.80
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.19
LogP ≤ 52.80
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

(E)-N-[(2S)-2-cyanopropyl]-3-(4-fluorophenyl)prop-2-enamide
CID 95619836
3-[3-(4-bromothiophen-2-yl)prop-2-enoylamino]-N-propylpropanamide
CID 71995117
N-(2-cyanopropyl)but-2-enamide
CID 78997190
3-(4-bromothiophen-2-yl)-N-propylsulfonylprop-2-enamide
CID 71987845
3-(1,3-benzodioxol-5-yl)-N-(2-cyanopropyl)prop-2-enamide
CID 72690366
(E)-3-(4-bromothiophen-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 75407879
N-(2-cyanopropyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 72690308
(E)-3-(5-bromothiophen-2-yl)-N-(3-methyl-2-propan-2-ylbutyl)prop-2-enamide
CID 102914567
(E)-3-(4-bromothiophen-2-yl)-N-(1-hydroxy-3-methylpentan-3-yl)prop-2-enamide
CID 110002244
3-(4-bromothiophen-2-yl)-N-(1-methylpiperidin-4-yl)prop-2-enamide
CID 71983157
(E)-3-(4-bromothiophen-2-yl)-2-cyano-N-propylprop-2-enamide
CID 17376821
3-(4-bromothiophen-2-yl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 71870762

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromothiophen-2-yl)-N-(2-cyanopropyl)prop-2-enamide?
The IUPAC name of 3-(4-bromothiophen-2-yl)-N-(2-cyanopropyl)prop-2-enamide (CID 71994781) is 3-(4-bromothiophen-2-yl)-N-(2-cyanopropyl)prop-2-enamide.
What is the SMILES notation for 3-(4-bromothiophen-2-yl)-N-(2-cyanopropyl)prop-2-enamide?
The canonical SMILES for 3-(4-bromothiophen-2-yl)-N-(2-cyanopropyl)prop-2-enamide is CC(C#N)CNC(=O)C=Cc1cc(Br)cs1.
What is the InChIKey of 3-(4-bromothiophen-2-yl)-N-(2-cyanopropyl)prop-2-enamide?
The InChIKey is FCIFVPAQHFMGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2OS/c1-8(5-13)6-14-11(15)3-2-10-4-9(12)7-16-10/h2-4,7-8H,6H2,1H3,(H,14,15).
What are the key properties of 3-(4-bromothiophen-2-yl)-N-(2-cyanopropyl)prop-2-enamide?
3-(4-bromothiophen-2-yl)-N-(2-cyanopropyl)prop-2-enamide has a molecular weight of 299.19 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromothiophen-2-yl)-N-(2-cyanopropyl)prop-2-enamide is sourced from PubChem (CID 71994781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).