(Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyanoprop-2-enamide

C9H7BrN2OS — CID 679444

IUPAC(Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyanoprop-2-enamide
SMILESCc1sc(/C=C(/C#N)C(N)=O)cc1Br
InChIInChI=1S/C9H7BrN2OS/c1-5-8(10)3-7(14-5)2-6(4-11)9(12)13/h2-3H,1H3,(H2,12,13)/b6-2-
InChIKeyLIWQDXKQWMTXBA-KXFIGUGUSA-N
MW271.14 g/mol
LogP2.21
Rot. Bonds2

About (Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyanoprop-2-enamide

(Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyanoprop-2-enamide (PubChem CID 679444) has the molecular formula C9H7BrN2OS and a molecular weight of 271.14 g/mol. Its IUPAC name is (Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyanoprop-2-enamide
PubChem CID679444
Molecular FormulaC9H7BrN2OS
Molecular Weight271.14 g/mol
Exact Mass269.95
IUPAC Name(Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyanoprop-2-enamide
SMILESCc1sc(/C=C(/C#N)C(N)=O)cc1Br
InChIInChI=1S/C9H7BrN2OS/c1-5-8(10)3-7(14-5)2-6(4-11)9(12)13/h2-3H,1H3,(H2,12,13)/b6-2-
InChIKeyLIWQDXKQWMTXBA-KXFIGUGUSA-N
XLogP2.21
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.14
LogP ≤ 52.21
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

2-Cyano-3-(thiophen-2-yl)prop-2-enamide
CID 2806450
(2E)-2-cyano-3-(thiophen-2-yl)prop-2-enamide
CID 730848
(2E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enamide
CID 772375
(E)-3-(3-bromothiophen-2-yl)-2-cyanoprop-2-enamide
CID 57395932
(E)-3-(4-bromothiophen-2-yl)-2-cyano-N,N-diethylprop-2-enamide
CID 16250983
(2Z)-2-cyano-3-(5-methyl(2-thienyl))prop-2-enamide
CID 679432
2-Cyano-3-(5-ethyl-2-thienyl)acrylamide
CID 679438
(2Z)-2-(aminothioxomethyl)-3-(4-bromo-5-methyl(2-thienyl))prop-2-enenitrile
CID 679442
3-(4-Bromo-5-ethyl-2-thienyl)-2-cyanoacrylamide
CID 679454
(2E)-3-(2,5-dimethyl(3-thienyl))-2-cyanoprop-2-enamide
CID 727729
(2E)-2-cyano-3-(thiophen-2-yl)but-2-enamide
CID 777448
(2E)-3-(4-bromo(2-thienyl))-2-cyanoprop-2-enamide
CID 5713931

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyanoprop-2-enamide (CID 679444) is (Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyanoprop-2-enamide is Cc1sc(/C=C(/C#N)C(N)=O)cc1Br.
What is the InChIKey of (Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyanoprop-2-enamide?
The InChIKey is LIWQDXKQWMTXBA-KXFIGUGUSA-N. The full InChI is InChI=1S/C9H7BrN2OS/c1-5-8(10)3-7(14-5)2-6(4-11)9(12)13/h2-3H,1H3,(H2,12,13)/b6-2-.
What are the key properties of (Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyanoprop-2-enamide?
(Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyanoprop-2-enamide has a molecular weight of 271.14 g/mol, XLogP of 2.21, 2 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-cyanoprop-2-enamide is sourced from PubChem (CID 679444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).