(E)-2-cyano-3-(3-methylthiophen-2-yl)prop-2-enamide

C9H8N2OS — CID 708134

IUPAC(E)-2-cyano-3-(3-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccsc1/C=C(\C#N)C(N)=O
InChIInChI=1S/C9H8N2OS/c1-6-2-3-13-8(6)4-7(5-10)9(11)12/h2-4H,1H3,(H2,11,12)/b7-4+
InChIKeyXGSABVCQEPABNJ-QPJJXVBHSA-N
MW192.24 g/mol
LogP1.45
Rot. Bonds2

About (E)-2-cyano-3-(3-methylthiophen-2-yl)prop-2-enamide

(E)-2-cyano-3-(3-methylthiophen-2-yl)prop-2-enamide (PubChem CID 708134) has the molecular formula C9H8N2OS and a molecular weight of 192.24 g/mol. Its IUPAC name is (E)-2-cyano-3-(3-methylthiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3-methylthiophen-2-yl)prop-2-enamide
PubChem CID708134
Molecular FormulaC9H8N2OS
Molecular Weight192.24 g/mol
Exact Mass192.04
IUPAC Name(E)-2-cyano-3-(3-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccsc1/C=C(\C#N)C(N)=O
InChIInChI=1S/C9H8N2OS/c1-6-2-3-13-8(6)4-7(5-10)9(11)12/h2-4H,1H3,(H2,11,12)/b7-4+
InChIKeyXGSABVCQEPABNJ-QPJJXVBHSA-N
XLogP1.45
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 51.45
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)-2-cyano-N,N-dimethyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 7326891
(Z)-2-cyano-N-methyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 19183490
(E)-2-(furan-2-carbonyl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile
CID 9335518
(E)-2-cyano-3-(3-methylthiophen-2-yl)-N-prop-2-enylprop-2-enamide
CID 2132194
(Z)-2-cyano-3-(3-methylthiophen-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 789351
2-(2-methyl-1H-indole-3-carbonyl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile
CID 3884796
(E)-2-cyano-3-(3-methylthiophen-2-yl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 958228
2-cyano-N-(furan-2-ylmethyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 2876439
ethyl 2-[[(E)-2-cyano-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382496
(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 7969625
(Z)-3-(3-methylthiophen-2-yl)-2-phenylprop-2-enenitrile
CID 1281275
(E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 6072000

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3-methylthiophen-2-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3-methylthiophen-2-yl)prop-2-enamide (CID 708134) is (E)-2-cyano-3-(3-methylthiophen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3-methylthiophen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3-methylthiophen-2-yl)prop-2-enamide is Cc1ccsc1/C=C(\C#N)C(N)=O.
What is the InChIKey of (E)-2-cyano-3-(3-methylthiophen-2-yl)prop-2-enamide?
The InChIKey is XGSABVCQEPABNJ-QPJJXVBHSA-N. The full InChI is InChI=1S/C9H8N2OS/c1-6-2-3-13-8(6)4-7(5-10)9(11)12/h2-4H,1H3,(H2,11,12)/b7-4+.
What are the key properties of (E)-2-cyano-3-(3-methylthiophen-2-yl)prop-2-enamide?
(E)-2-cyano-3-(3-methylthiophen-2-yl)prop-2-enamide has a molecular weight of 192.24 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3-methylthiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 708134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).