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

C12H12N2OS — CID 6104589

IUPAC(E)-2-cyano-N-cyclopropyl-3-(3-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccsc1/C=C(\C#N)C(=O)NC1CC1
InChIInChI=1S/C12H12N2OS/c1-8-4-5-16-11(8)6-9(7-13)12(15)14-10-2-3-10/h4-6,10H,2-3H2,1H3,(H,14,15)/b9-6+
InChIKeyPWMIJSDRSQKEPK-RMKNXTFCSA-N
MW232.31 g/mol
LogP2.24
Rot. Bonds3

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

(E)-2-cyano-N-cyclopropyl-3-(3-methylthiophen-2-yl)prop-2-enamide (PubChem CID 6104589) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is (E)-2-cyano-N-cyclopropyl-3-(3-methylthiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-cyclopropyl-3-(3-methylthiophen-2-yl)prop-2-enamide
PubChem CID6104589
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC Name(E)-2-cyano-N-cyclopropyl-3-(3-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccsc1/C=C(\C#N)C(=O)NC1CC1
InChIInChI=1S/C12H12N2OS/c1-8-4-5-16-11(8)6-9(7-13)12(15)14-10-2-3-10/h4-6,10H,2-3H2,1H3,(H,14,15)/b9-6+
InChIKeyPWMIJSDRSQKEPK-RMKNXTFCSA-N
XLogP2.24
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.24
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)-N-cyclopropyl-3-(thiophen-2-yl)acrylamide
CID 2083679
2-Cyano-N-(1,1-dioxidotetrahydro-3-thienyl)-3-(3-methyl-2-thienyl)acrylamide
CID 6075599
(Z)-2-Cyano-N-(2-methoxy-ethyl)-3-thiophen-2-yl-acrylamide
CID 1930697
(2E)-2-cyano-N-(1-phenylethyl)-3-(thiophen-2-yl)prop-2-enamide
CID 6368251
N-isobutyl-3-(2-thienyl)acrylamide
CID 896779
(E)-N-butan-2-yl-3-thiophen-2-ylprop-2-enamide
CID 6372746
(E)-2-cyano-N-[(1S)-1-phenylethyl]-3-thiophen-2-ylprop-2-enamide
CID 1051898
(E)-3-(5-bromothiophen-2-yl)-2-cyano-N-cyclopropylprop-2-enamide
CID 24416324
N-(1-cyanobutyl)-3-ethylthiophene-2-carboxamide
CID 53556792
N-(1-cyanopropyl)-3-ethylthiophene-2-carboxamide
CID 53583998
(2E)-2-cyano-N-cycloheptyl-3-(2-thienyl)prop-2-enamide
CID 817554
2-cyano-N-cyclopropyl-3-(5-ethyl-2-thienyl)acrylamide
CID 840916

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-cyclopropyl-3-(3-methylthiophen-2-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-cyclopropyl-3-(3-methylthiophen-2-yl)prop-2-enamide (CID 6104589) is (E)-2-cyano-N-cyclopropyl-3-(3-methylthiophen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-cyclopropyl-3-(3-methylthiophen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-cyclopropyl-3-(3-methylthiophen-2-yl)prop-2-enamide is Cc1ccsc1/C=C(\C#N)C(=O)NC1CC1.
What is the InChIKey of (E)-2-cyano-N-cyclopropyl-3-(3-methylthiophen-2-yl)prop-2-enamide?
The InChIKey is PWMIJSDRSQKEPK-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H12N2OS/c1-8-4-5-16-11(8)6-9(7-13)12(15)14-10-2-3-10/h4-6,10H,2-3H2,1H3,(H,14,15)/b9-6+.
What are the key properties of (E)-2-cyano-N-cyclopropyl-3-(3-methylthiophen-2-yl)prop-2-enamide?
(E)-2-cyano-N-cyclopropyl-3-(3-methylthiophen-2-yl)prop-2-enamide has a molecular weight of 232.31 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-cyclopropyl-3-(3-methylthiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 6104589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).