(E)-N-(2-cyanopropyl)-N-methyl-3-thiophen-3-ylprop-2-enamide

C12H14N2OS — CID 51096900

IUPAC(E)-N-(2-cyanopropyl)-N-methyl-3-thiophen-3-ylprop-2-enamide
SMILESCC(C#N)CN(C)C(=O)/C=C/c1ccsc1
InChIInChI=1S/C12H14N2OS/c1-10(7-13)8-14(2)12(15)4-3-11-5-6-16-9-11/h3-6,9-10H,8H2,1-2H3/b4-3+
InChIKeyAJKFXKUADSOEQU-ONEGZZNKSA-N
MW234.32 g/mol
LogP2.38
Rot. Bonds4

About (E)-N-(2-cyanopropyl)-N-methyl-3-thiophen-3-ylprop-2-enamide

(E)-N-(2-cyanopropyl)-N-methyl-3-thiophen-3-ylprop-2-enamide (PubChem CID 51096900) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is (E)-N-(2-cyanopropyl)-N-methyl-3-thiophen-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-cyanopropyl)-N-methyl-3-thiophen-3-ylprop-2-enamide
PubChem CID51096900
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name(E)-N-(2-cyanopropyl)-N-methyl-3-thiophen-3-ylprop-2-enamide
SMILESCC(C#N)CN(C)C(=O)/C=C/c1ccsc1
InChIInChI=1S/C12H14N2OS/c1-10(7-13)8-14(2)12(15)4-3-11-5-6-16-9-11/h3-6,9-10H,8H2,1-2H3/b4-3+
InChIKeyAJKFXKUADSOEQU-ONEGZZNKSA-N
XLogP2.38
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-3-ethyl-5-(thiophen-3-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 5737793
(5Z)-3-allyl-5-(thien-3-ylmethylene)-2-thioxo-1,3-thiazolidin-4-one
CID 5456796
3-Allyl-5-(3-thienylmethylene)-1,3-thiazolidine-2,4-dione
CID 6342917
(2E,4E)-1-piperidin-1-yl-5-thiophen-3-ylpenta-2,4-dien-1-one
CID 147938711
(2E,4E)-N-ethyl-5-thiophen-3-ylpenta-2,4-dienamide
CID 162665088
(5E)-3-ethyl-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 2261082
(5E)-3-prop-2-enyl-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 5287126
(Z)-N,N-dibutyl-3-thiophen-3-yl-2-(trifluoromethyl)prop-2-enamide
CID 23236966
3-Ethyl-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 1238552
(E)-N,N-bis(2-methoxyethyl)-3-thiophen-3-ylprop-2-enamide
CID 39958624
2-[(5Z)-3-ethyl-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 73673973
2-[(5E)-3-ethyl-4-oxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 17409888

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-cyanopropyl)-N-methyl-3-thiophen-3-ylprop-2-enamide?
The IUPAC name of (E)-N-(2-cyanopropyl)-N-methyl-3-thiophen-3-ylprop-2-enamide (CID 51096900) is (E)-N-(2-cyanopropyl)-N-methyl-3-thiophen-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-(2-cyanopropyl)-N-methyl-3-thiophen-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-(2-cyanopropyl)-N-methyl-3-thiophen-3-ylprop-2-enamide is CC(C#N)CN(C)C(=O)/C=C/c1ccsc1.
What is the InChIKey of (E)-N-(2-cyanopropyl)-N-methyl-3-thiophen-3-ylprop-2-enamide?
The InChIKey is AJKFXKUADSOEQU-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H14N2OS/c1-10(7-13)8-14(2)12(15)4-3-11-5-6-16-9-11/h3-6,9-10H,8H2,1-2H3/b4-3+.
What are the key properties of (E)-N-(2-cyanopropyl)-N-methyl-3-thiophen-3-ylprop-2-enamide?
(E)-N-(2-cyanopropyl)-N-methyl-3-thiophen-3-ylprop-2-enamide has a molecular weight of 234.32 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-cyanopropyl)-N-methyl-3-thiophen-3-ylprop-2-enamide is sourced from PubChem (CID 51096900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).