(E)-N-(3-cyano-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylprop-2-enamide

C18H16N2O2S — CID 66942424

IUPAC(E)-N-(3-cyano-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylprop-2-enamide
SMILESN#Cc1c(NC(=O)/C=C/c2ccccc2)sc2c1CCC(O)C2
InChIInChI=1S/C18H16N2O2S/c19-11-15-14-8-7-13(21)10-16(14)23-18(15)20-17(22)9-6-12-4-2-1-3-5-12/h1-6,9,13,21H,7-8,10H2,(H,20,22)/b9-6+
InChIKeyQDQCXAPZGFKQTM-RMKNXTFCSA-N
MW324.41 g/mol
LogP3.12
Rot. Bonds3

About (E)-N-(3-cyano-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylprop-2-enamide

(E)-N-(3-cyano-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylprop-2-enamide (PubChem CID 66942424) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is (E)-N-(3-cyano-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-cyano-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylprop-2-enamide
PubChem CID66942424
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name(E)-N-(3-cyano-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylprop-2-enamide
SMILESN#Cc1c(NC(=O)/C=C/c2ccccc2)sc2c1CCC(O)C2
InChIInChI=1S/C18H16N2O2S/c19-11-15-14-8-7-13(21)10-16(14)23-18(15)20-17(22)9-6-12-4-2-1-3-5-12/h1-6,9,13,21H,7-8,10H2,(H,20,22)/b9-6+
InChIKeyQDQCXAPZGFKQTM-RMKNXTFCSA-N
XLogP3.12
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-N-(3-cyano-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylprop-2-enamide with MolForge

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Related Compounds

(E)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 7092285
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 3334953
(E)-N-[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18909136
(E)-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-fluorophenyl)prop-2-enamide
CID 6156035
carbon dioxide;methyl 3-cyano-2-[[(E)-3-phenylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 158938045
[3-cyano-2-[3-(furan-3-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3-hydroxyazetidine-1-carboxylate
CID 66943888
[3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-dimethylcarbamate
CID 66942608
[3-cyano-2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 4-hydroxypiperidine-1-carboxylate
CID 87212815
(E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 99140695
[3-cyano-2-(3-thiophen-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N,N-dimethylcarbamate
CID 66944491
(Z)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 92897211
[3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(2-hydroxyethyl)carbamate
CID 66942667

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-cyano-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-(3-cyano-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylprop-2-enamide (CID 66942424) is (E)-N-(3-cyano-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-(3-cyano-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-(3-cyano-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylprop-2-enamide is N#Cc1c(NC(=O)/C=C/c2ccccc2)sc2c1CCC(O)C2.
What is the InChIKey of (E)-N-(3-cyano-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylprop-2-enamide?
The InChIKey is QDQCXAPZGFKQTM-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H16N2O2S/c19-11-15-14-8-7-13(21)10-16(14)23-18(15)20-17(22)9-6-12-4-2-1-3-5-12/h1-6,9,13,21H,7-8,10H2,(H,20,22)/b9-6+.
What are the key properties of (E)-N-(3-cyano-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylprop-2-enamide?
(E)-N-(3-cyano-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylprop-2-enamide has a molecular weight of 324.41 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-cyano-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylprop-2-enamide is sourced from PubChem (CID 66942424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).