(Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyano-N-propylprop-2-enamide

C12H13BrN2OS — CID 167830404

IUPAC(Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyano-N-propylprop-2-enamide
SMILESCCCNC(=O)/C(C#N)=C\c1cc(Br)c(C)s1
InChIInChI=1S/C12H13BrN2OS/c1-3-4-15-12(16)9(7-14)5-10-6-11(13)8(2)17-10/h5-6H,3-4H2,1-2H3,(H,15,16)/b9-5-
InChIKeyWAQSCWKUQWWTTC-UITAMQMPSA-N
MW313.22 g/mol
LogP3.25
Rot. Bonds4

About (Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyano-N-propylprop-2-enamide

(Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyano-N-propylprop-2-enamide (PubChem CID 167830404) has the molecular formula C12H13BrN2OS and a molecular weight of 313.22 g/mol. Its IUPAC name is (Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyano-N-propylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyano-N-propylprop-2-enamide
PubChem CID167830404
Molecular FormulaC12H13BrN2OS
Molecular Weight313.22 g/mol
Exact Mass311.99
IUPAC Name(Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyano-N-propylprop-2-enamide
SMILESCCCNC(=O)/C(C#N)=C\c1cc(Br)c(C)s1
InChIInChI=1S/C12H13BrN2OS/c1-3-4-15-12(16)9(7-14)5-10-6-11(13)8(2)17-10/h5-6H,3-4H2,1-2H3,(H,15,16)/b9-5-
InChIKeyWAQSCWKUQWWTTC-UITAMQMPSA-N
XLogP3.25
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 53.25
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

(E)-3-(4-bromothiophen-2-yl)-2-cyano-N-propylprop-2-enamide
CID 17376821
(Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyanoprop-2-enoic acid
CID 102837950
(Z)-2-cyano-3-phenyl-N-propylprop-2-enamide
CID 177400804
3-(3-bromo-6-chloro-2-pyridinyl)-2-cyano-N-propylprop-2-enamide
CID 126828622
(E)-3-(5-bromothiophen-2-yl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
CID 7481140
(Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-propylprop-2-enamide
CID 19183535
(Z)-2-cyano-3-(2,5-dimethoxyphenyl)-N-propylprop-2-enamide
CID 19183544
(Z)-3-(3-bromoanilino)-2-cyano-N-propylprop-2-enamide
CID 108820383
3-(2-bromo-4-hydroxy-5-methoxyphenyl)-N-butyl-2-cyanoprop-2-enamide
CID 76871365
2-cyano-N-octyl-3-thiophen-2-ylprop-2-enamide
CID 5109316
(E)-3-(2-bromophenyl)-2-cyano-N-octylprop-2-enamide
CID 2360376
2-cyano-3-(2,4-dimethyl-1,3-oxazol-5-yl)-N-propylprop-2-enamide
CID 136555988

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyano-N-propylprop-2-enamide?
The IUPAC name of (Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyano-N-propylprop-2-enamide (CID 167830404) is (Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyano-N-propylprop-2-enamide.
What is the SMILES notation for (Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyano-N-propylprop-2-enamide?
The canonical SMILES for (Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyano-N-propylprop-2-enamide is CCCNC(=O)/C(C#N)=C\c1cc(Br)c(C)s1.
What is the InChIKey of (Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyano-N-propylprop-2-enamide?
The InChIKey is WAQSCWKUQWWTTC-UITAMQMPSA-N. The full InChI is InChI=1S/C12H13BrN2OS/c1-3-4-15-12(16)9(7-14)5-10-6-11(13)8(2)17-10/h5-6H,3-4H2,1-2H3,(H,15,16)/b9-5-.
What are the key properties of (Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyano-N-propylprop-2-enamide?
(Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyano-N-propylprop-2-enamide has a molecular weight of 313.22 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyano-N-propylprop-2-enamide is sourced from PubChem (CID 167830404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).