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

C13H15BrN2O2S — CID 7481140

IUPAC(E)-3-(5-bromothiophen-2-yl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
SMILESCCOCCCNC(=O)/C(C#N)=C/c1ccc(Br)s1
InChIInChI=1S/C13H15BrN2O2S/c1-2-18-7-3-6-16-13(17)10(9-15)8-11-4-5-12(14)19-11/h4-5,8H,2-3,6-7H2,1H3,(H,16,17)/b10-8+
InChIKeyJCJICEKVHLGHTI-CSKARUKUSA-N
MW343.25 g/mol
LogP2.96
Rot. Bonds7

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

(E)-3-(5-bromothiophen-2-yl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide (PubChem CID 7481140) has the molecular formula C13H15BrN2O2S and a molecular weight of 343.25 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
PubChem CID7481140
Molecular FormulaC13H15BrN2O2S
Molecular Weight343.25 g/mol
Exact Mass342.00
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
SMILESCCOCCCNC(=O)/C(C#N)=C/c1ccc(Br)s1
InChIInChI=1S/C13H15BrN2O2S/c1-2-18-7-3-6-16-13(17)10(9-15)8-11-4-5-12(14)19-11/h4-5,8H,2-3,6-7H2,1H3,(H,16,17)/b10-8+
InChIKeyJCJICEKVHLGHTI-CSKARUKUSA-N
XLogP2.96
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 52.96
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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Related Compounds

(E)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
CID 24656188
(E)-2-cyano-N-(3-ethoxypropyl)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enamide
CID 34352653
(E)-3-(4-acetamidophenyl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
CID 7481121
(E)-2-cyano-N-(3-ethoxypropyl)-3-(2-fluorophenyl)prop-2-enamide
CID 2424258
(E)-2-cyano-N-(3-ethoxypropyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 2713691
(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-ethoxypropyl)prop-2-enamide
CID 18283669
2-cyano-N-(3-ethoxypropyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 3960178
(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
CID 108834219
(Z)-2-cyano-N-(3-ethoxypropyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 2424677
(E)-3-(3H-benzimidazol-5-yl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
CID 178189817
ethyl 2-[[(E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382441
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(3-ethoxypropyl)prop-2-enamide
CID 7911889

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-2-yl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide (CID 7481140) is (E)-3-(5-bromothiophen-2-yl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide is CCOCCCNC(=O)/C(C#N)=C/c1ccc(Br)s1.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide?
The InChIKey is JCJICEKVHLGHTI-CSKARUKUSA-N. The full InChI is InChI=1S/C13H15BrN2O2S/c1-2-18-7-3-6-16-13(17)10(9-15)8-11-4-5-12(14)19-11/h4-5,8H,2-3,6-7H2,1H3,(H,16,17)/b10-8+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide?
(E)-3-(5-bromothiophen-2-yl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide has a molecular weight of 343.25 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-2-yl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide is sourced from PubChem (CID 7481140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).