(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide

C17H14N2O3S — CID 6213540

IUPAC(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccc(/C=C(\C#N)C(=O)Nc2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C17H14N2O3S/c1-11-2-4-14(23-11)8-12(10-18)17(20)19-13-3-5-15-16(9-13)22-7-6-21-15/h2-5,8-9H,6-7H2,1H3,(H,19,20)/b12-8+
InChIKeyBCTOTDGRRGSPIG-XYOKQWHBSA-N
MW326.38 g/mol
LogP3.37
Rot. Bonds3

About (E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide

(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide (PubChem CID 6213540) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is (E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide
PubChem CID6213540
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Name(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccc(/C=C(\C#N)C(=O)Nc2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C17H14N2O3S/c1-11-2-4-14(23-11)8-12(10-18)17(20)19-13-3-5-15-16(9-13)22-7-6-21-15/h2-5,8-9H,6-7H2,1H3,(H,19,20)/b12-8+
InChIKeyBCTOTDGRRGSPIG-XYOKQWHBSA-N
XLogP3.37
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.37
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-yl)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enamide
CID 19629277
(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4,6-trimethylphenyl)prop-2-enamide
CID 9447617
(E)-2-cyano-N-(4-fluorophenyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 7515380
2-cyano-3-(2,6-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 3394809
(E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 17371848
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-methylphenyl)prop-2-enamide
CID 2713584
(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
CID 9247729
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 6214101
(E)-3-(3-chloro-4-methoxyphenyl)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 112979287
2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-ethylphenyl)prop-2-enamide
CID 4809597
(E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 2688995
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 2094945

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide (CID 6213540) is (E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide is Cc1ccc(/C=C(\C#N)C(=O)Nc2ccc3c(c2)OCCO3)s1.
What is the InChIKey of (E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide?
The InChIKey is BCTOTDGRRGSPIG-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H14N2O3S/c1-11-2-4-14(23-11)8-12(10-18)17(20)19-13-3-5-15-16(9-13)22-7-6-21-15/h2-5,8-9H,6-7H2,1H3,(H,19,20)/b12-8+.
What are the key properties of (E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide?
(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide has a molecular weight of 326.38 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 6213540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).