3-(1,3-benzodioxol-5-yl)-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)prop-2-enamide

C18H16N2O3S — CID 4574890

IUPAC3-(1,3-benzodioxol-5-yl)-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)prop-2-enamide
SMILESCCc1c(C)sc(NC(=O)C=Cc2ccc3c(c2)OCO3)c1C#N
InChIInChI=1S/C18H16N2O3S/c1-3-13-11(2)24-18(14(13)9-19)20-17(21)7-5-12-4-6-15-16(8-12)23-10-22-15/h4-8H,3,10H2,1-2H3,(H,20,21)
InChIKeyYJMMLUQABABCTK-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.87
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)prop-2-enamide

3-(1,3-benzodioxol-5-yl)-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)prop-2-enamide (PubChem CID 4574890) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)prop-2-enamide
PubChem CID4574890
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)prop-2-enamide
SMILESCCc1c(C)sc(NC(=O)C=Cc2ccc3c(c2)OCO3)c1C#N
InChIInChI=1S/C18H16N2O3S/c1-3-13-11(2)24-18(14(13)9-19)20-17(21)7-5-12-4-6-15-16(8-12)23-10-22-15/h4-8H,3,10H2,1-2H3,(H,20,21)
InChIKeyYJMMLUQABABCTK-UHFFFAOYSA-N
XLogP3.87
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 1022762
N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1220608
(E)-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1220609
N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17174170
3-(1,3-benzodioxol-5-yl)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
CID 3912512
(E)-3-(1,3-benzodioxol-5-yl)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]prop-2-enamide
CID 1022777
3-(1,3-benzodioxol-5-yl)-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 4012509
(Z)-N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 108762975
3-(1,3-benzodioxol-5-yl)-N-(2-cyanopropyl)prop-2-enamide
CID 72690366
ethyl (6R)-2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40538564
ethyl (6S)-2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40538565
(E)-3-(1,3-benzodioxol-5-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 898096

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)prop-2-enamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)prop-2-enamide (CID 4574890) is 3-(1,3-benzodioxol-5-yl)-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)prop-2-enamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)prop-2-enamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)prop-2-enamide is CCc1c(C)sc(NC(=O)C=Cc2ccc3c(c2)OCO3)c1C#N.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)prop-2-enamide?
The InChIKey is YJMMLUQABABCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-3-13-11(2)24-18(14(13)9-19)20-17(21)7-5-12-4-6-15-16(8-12)23-10-22-15/h4-8H,3,10H2,1-2H3,(H,20,21).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)prop-2-enamide?
3-(1,3-benzodioxol-5-yl)-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)prop-2-enamide has a molecular weight of 340.40 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 4574890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).