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

C18H16N2OS — CID 756098

IUPAC(E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylprop-2-enamide
SMILESN#Cc1c(NC(=O)/C=C/c2ccccc2)sc2c1CCCC2
InChIInChI=1S/C18H16N2OS/c19-12-15-14-8-4-5-9-16(14)22-18(15)20-17(21)11-10-13-6-2-1-3-7-13/h1-3,6-7,10-11H,4-5,8-9H2,(H,20,21)/b11-10+
InChIKeyQOPVYSMMZFNIDS-ZHACJKMWSA-N
MW308.41 g/mol
LogP4.15
Rot. Bonds3

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

(E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylprop-2-enamide (PubChem CID 756098) has the molecular formula C18H16N2OS and a molecular weight of 308.41 g/mol. Its IUPAC name is (E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylprop-2-enamide
PubChem CID756098
Molecular FormulaC18H16N2OS
Molecular Weight308.41 g/mol
Exact Mass308.10
IUPAC Name(E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylprop-2-enamide
SMILESN#Cc1c(NC(=O)/C=C/c2ccccc2)sc2c1CCCC2
InChIInChI=1S/C18H16N2OS/c19-12-15-14-8-4-5-9-16(14)22-18(15)20-17(21)11-10-13-6-2-1-3-7-13/h1-3,6-7,10-11H,4-5,8-9H2,(H,20,21)/b11-10+
InChIKeyQOPVYSMMZFNIDS-ZHACJKMWSA-N
XLogP4.15
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylprop-2-enamide (CID 756098) is (E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylprop-2-enamide is N#Cc1c(NC(=O)/C=C/c2ccccc2)sc2c1CCCC2.
What is the InChIKey of (E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylprop-2-enamide?
The InChIKey is QOPVYSMMZFNIDS-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H16N2OS/c19-12-15-14-8-4-5-9-16(14)22-18(15)20-17(21)11-10-13-6-2-1-3-7-13/h1-3,6-7,10-11H,4-5,8-9H2,(H,20,21)/b11-10+.
What are the key properties of (E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylprop-2-enamide?
(E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylprop-2-enamide has a molecular weight of 308.41 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylprop-2-enamide is sourced from PubChem (CID 756098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).