(E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(5-methylthiophen-2-yl)prop-2-enamide

C17H14N2O3S — CID 17371848

IUPAC(E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(5-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccc(/C=C(\C#N)C(=O)NCc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C17H14N2O3S/c1-11-2-4-14(23-11)7-13(8-18)17(20)19-9-12-3-5-15-16(6-12)22-10-21-15/h2-7H,9-10H2,1H3,(H,19,20)/b13-7+
InChIKeyAOMWVIVMFXQHAY-NTUHNPAUSA-N
MW326.38 g/mol
LogP3.01
Rot. Bonds4

About (E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(5-methylthiophen-2-yl)prop-2-enamide

(E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(5-methylthiophen-2-yl)prop-2-enamide (PubChem CID 17371848) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is (E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(5-methylthiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(5-methylthiophen-2-yl)prop-2-enamide
PubChem CID17371848
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Name(E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(5-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccc(/C=C(\C#N)C(=O)NCc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C17H14N2O3S/c1-11-2-4-14(23-11)7-13(8-18)17(20)19-9-12-3-5-15-16(6-12)22-10-21-15/h2-7H,9-10H2,1H3,(H,19,20)/b13-7+
InChIKeyAOMWVIVMFXQHAY-NTUHNPAUSA-N
XLogP3.01
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1,3-benzodioxol-5-ylmethyl)-3-(4-bromophenyl)-2-cyanoprop-2-enamide
CID 17280259
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[(4-methyl-1,3-thiazol-2-yl)amino]prop-2-enamide
CID 108841489
(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 6213540
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(pentylamino)prop-2-enamide
CID 108841508
(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)-2-cyanoprop-2-enamide
CID 108841480
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[3-(dimethylamino)anilino]prop-2-enamide
CID 108841578
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-butylanilino)-2-cyanoprop-2-enamide
CID 108841384
ethyl 4-[3-[(E)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126205722
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(2-methoxy-5-methylanilino)prop-2-enamide
CID 108841465
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enamide
CID 124646319
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(5-hydroxypentylamino)prop-2-enamide
CID 108841544
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]prop-2-enamide
CID 108841387

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(5-methylthiophen-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(5-methylthiophen-2-yl)prop-2-enamide (CID 17371848) is (E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(5-methylthiophen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(5-methylthiophen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(5-methylthiophen-2-yl)prop-2-enamide is Cc1ccc(/C=C(\C#N)C(=O)NCc2ccc3c(c2)OCO3)s1.
What is the InChIKey of (E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(5-methylthiophen-2-yl)prop-2-enamide?
The InChIKey is AOMWVIVMFXQHAY-NTUHNPAUSA-N. The full InChI is InChI=1S/C17H14N2O3S/c1-11-2-4-14(23-11)7-13(8-18)17(20)19-9-12-3-5-15-16(6-12)22-10-21-15/h2-7H,9-10H2,1H3,(H,19,20)/b13-7+.
What are the key properties of (E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(5-methylthiophen-2-yl)prop-2-enamide?
(E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(5-methylthiophen-2-yl)prop-2-enamide has a molecular weight of 326.38 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(5-methylthiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 17371848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).