(E)-3-(4-bromothiophen-2-yl)-2-cyano-N-propylprop-2-enamide

C11H11BrN2OS — CID 17376821

IUPAC(E)-3-(4-bromothiophen-2-yl)-2-cyano-N-propylprop-2-enamide
SMILESCCCNC(=O)/C(C#N)=C/c1cc(Br)cs1
InChIInChI=1S/C11H11BrN2OS/c1-2-3-14-11(15)8(6-13)4-10-5-9(12)7-16-10/h4-5,7H,2-3H2,1H3,(H,14,15)/b8-4+
InChIKeyKYFWQIKPSMPMED-XBXARRHUSA-N
MW299.19 g/mol
LogP2.94
Rot. Bonds4

About (E)-3-(4-bromothiophen-2-yl)-2-cyano-N-propylprop-2-enamide

(E)-3-(4-bromothiophen-2-yl)-2-cyano-N-propylprop-2-enamide (PubChem CID 17376821) has the molecular formula C11H11BrN2OS and a molecular weight of 299.19 g/mol. Its IUPAC name is (E)-3-(4-bromothiophen-2-yl)-2-cyano-N-propylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-bromothiophen-2-yl)-2-cyano-N-propylprop-2-enamide
PubChem CID17376821
Molecular FormulaC11H11BrN2OS
Molecular Weight299.19 g/mol
Exact Mass297.98
IUPAC Name(E)-3-(4-bromothiophen-2-yl)-2-cyano-N-propylprop-2-enamide
SMILESCCCNC(=O)/C(C#N)=C/c1cc(Br)cs1
InChIInChI=1S/C11H11BrN2OS/c1-2-3-14-11(15)8(6-13)4-10-5-9(12)7-16-10/h4-5,7H,2-3H2,1H3,(H,14,15)/b8-4+
InChIKeyKYFWQIKPSMPMED-XBXARRHUSA-N
XLogP2.94
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 ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

(Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyano-N-propylprop-2-enamide
CID 167830404
ethyl 3-(4-bromothiophen-2-yl)-2-cyanoprop-2-enoate
CID 678535
(Z)-2-cyano-3-phenyl-N-propylprop-2-enamide
CID 177400804
(Z)-3-(3-bromoanilino)-2-cyano-N-propylprop-2-enamide
CID 108820383
(E)-3-(4-bromothiophen-2-yl)-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 7911703
(E)-3-(4-bromothiophen-2-yl)-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide
CID 7969380
2-cyano-N-octyl-3-thiophen-2-ylprop-2-enamide
CID 5109316
(E)-2-cyano-N-octyl-3-thiophen-3-ylprop-2-enamide
CID 6031417
3-(3-bromo-6-chloro-2-pyridinyl)-2-cyano-N-propylprop-2-enamide
CID 126828622
(Z)-3-(4-bromothiophen-2-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 99910341
ethyl 4-[(E)-3-(4-bromothiophen-2-yl)-2-cyanoprop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7481298
(E)-3-(1-benzothiophen-7-yl)-2-cyano-N-propylprop-2-enamide
CID 167942676

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromothiophen-2-yl)-2-cyano-N-propylprop-2-enamide?
The IUPAC name of (E)-3-(4-bromothiophen-2-yl)-2-cyano-N-propylprop-2-enamide (CID 17376821) is (E)-3-(4-bromothiophen-2-yl)-2-cyano-N-propylprop-2-enamide.
What is the SMILES notation for (E)-3-(4-bromothiophen-2-yl)-2-cyano-N-propylprop-2-enamide?
The canonical SMILES for (E)-3-(4-bromothiophen-2-yl)-2-cyano-N-propylprop-2-enamide is CCCNC(=O)/C(C#N)=C/c1cc(Br)cs1.
What is the InChIKey of (E)-3-(4-bromothiophen-2-yl)-2-cyano-N-propylprop-2-enamide?
The InChIKey is KYFWQIKPSMPMED-XBXARRHUSA-N. The full InChI is InChI=1S/C11H11BrN2OS/c1-2-3-14-11(15)8(6-13)4-10-5-9(12)7-16-10/h4-5,7H,2-3H2,1H3,(H,14,15)/b8-4+.
What are the key properties of (E)-3-(4-bromothiophen-2-yl)-2-cyano-N-propylprop-2-enamide?
(E)-3-(4-bromothiophen-2-yl)-2-cyano-N-propylprop-2-enamide has a molecular weight of 299.19 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromothiophen-2-yl)-2-cyano-N-propylprop-2-enamide is sourced from PubChem (CID 17376821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).