(E)-3-(5-bromothiophen-2-yl)-N-butyl-2-cyanoprop-2-enamide

C12H13BrN2OS — CID 18775925

IUPAC(E)-3-(5-bromothiophen-2-yl)-N-butyl-2-cyanoprop-2-enamide
SMILESCCCCNC(=O)/C(C#N)=C/c1ccc(Br)s1
InChIInChI=1S/C12H13BrN2OS/c1-2-3-6-15-12(16)9(8-14)7-10-4-5-11(13)17-10/h4-5,7H,2-3,6H2,1H3,(H,15,16)/b9-7+
InChIKeyGEHSMSHFPKVRMB-VQHVLOKHSA-N
MW313.22 g/mol
LogP3.33
Rot. Bonds5

About (E)-3-(5-bromothiophen-2-yl)-N-butyl-2-cyanoprop-2-enamide

(E)-3-(5-bromothiophen-2-yl)-N-butyl-2-cyanoprop-2-enamide (PubChem CID 18775925) has the molecular formula C12H13BrN2OS and a molecular weight of 313.22 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-N-butyl-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-N-butyl-2-cyanoprop-2-enamide
PubChem CID18775925
Molecular FormulaC12H13BrN2OS
Molecular Weight313.22 g/mol
Exact Mass311.99
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-N-butyl-2-cyanoprop-2-enamide
SMILESCCCCNC(=O)/C(C#N)=C/c1ccc(Br)s1
InChIInChI=1S/C12H13BrN2OS/c1-2-3-6-15-12(16)9(8-14)7-10-4-5-11(13)17-10/h4-5,7H,2-3,6H2,1H3,(H,15,16)/b9-7+
InChIKeyGEHSMSHFPKVRMB-VQHVLOKHSA-N
XLogP3.33
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

(2E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enamide
CID 772375
(E)-3-(5-bromothiophen-2-yl)-2-cyano-N-cyclopropylprop-2-enamide
CID 24416324
(E)-3-(4-bromothiophen-2-yl)-2-cyano-N,N-diethylprop-2-enamide
CID 16250983
2-cyano-N-cyclopropyl-3-(5-ethyl-2-thienyl)acrylamide
CID 840916
(E)-3-(5-bromothiophen-2-yl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]prop-2-enamide
CID 55713153
(E)-3-(5-bromothiophen-2-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 133977578
(E)-2-cyano-3-(3-methylthiophen-2-yl)-N-prop-2-enylprop-2-enamide
CID 2132194
2-cyano-N-cyclopropyl-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 2167911
(E)-N-butyl-2-cyano-3-thiophen-2-ylprop-2-enamide
CID 2442430
CID 4437107
CID 4437107
(E)-2-cyano-N-ethyl-3-thiophen-2-ylprop-2-enamide
CID 5702305
(E)-2-cyano-N-(3-methoxypropyl)-3-thiophen-2-ylprop-2-enamide
CID 5766280

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-butyl-2-cyanoprop-2-enamide?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-butyl-2-cyanoprop-2-enamide (CID 18775925) is (E)-3-(5-bromothiophen-2-yl)-N-butyl-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-N-butyl-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-N-butyl-2-cyanoprop-2-enamide is CCCCNC(=O)/C(C#N)=C/c1ccc(Br)s1.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-N-butyl-2-cyanoprop-2-enamide?
The InChIKey is GEHSMSHFPKVRMB-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H13BrN2OS/c1-2-3-6-15-12(16)9(8-14)7-10-4-5-11(13)17-10/h4-5,7H,2-3,6H2,1H3,(H,15,16)/b9-7+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-N-butyl-2-cyanoprop-2-enamide?
(E)-3-(5-bromothiophen-2-yl)-N-butyl-2-cyanoprop-2-enamide has a molecular weight of 313.22 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-2-yl)-N-butyl-2-cyanoprop-2-enamide is sourced from PubChem (CID 18775925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).