(E)-N-[[7-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide

C22H20N2O2S — CID 45165779

IUPAC(E)-N-[[7-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide
SMILESCc1cccnc1-c1cccc2c1OC(CNC(=O)/C=C/c1cccs1)C2
InChIInChI=1S/C22H20N2O2S/c1-15-5-3-11-23-21(15)19-8-2-6-16-13-17(26-22(16)19)14-24-20(25)10-9-18-7-4-12-27-18/h2-12,17H,13-14H2,1H3,(H,24,25)/b10-9+
InChIKeyQUMQQGGFQQLCJS-MDZDMXLPSA-N
MW376.48 g/mol
LogP4.25
Rot. Bonds5

About (E)-N-[[7-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide

(E)-N-[[7-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 45165779) has the molecular formula C22H20N2O2S and a molecular weight of 376.48 g/mol. Its IUPAC name is (E)-N-[[7-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[7-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID45165779
Molecular FormulaC22H20N2O2S
Molecular Weight376.48 g/mol
Exact Mass376.12
IUPAC Name(E)-N-[[7-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide
SMILESCc1cccnc1-c1cccc2c1OC(CNC(=O)/C=C/c1cccs1)C2
InChIInChI=1S/C22H20N2O2S/c1-15-5-3-11-23-21(15)19-8-2-6-16-13-17(26-22(16)19)14-24-20(25)10-9-18-7-4-12-27-18/h2-12,17H,13-14H2,1H3,(H,24,25)/b10-9+
InChIKeyQUMQQGGFQQLCJS-MDZDMXLPSA-N
XLogP4.25
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[7-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[[7-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide (CID 45165779) is (E)-N-[[7-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[[7-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[[7-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide is Cc1cccnc1-c1cccc2c1OC(CNC(=O)/C=C/c1cccs1)C2.
What is the InChIKey of (E)-N-[[7-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is QUMQQGGFQQLCJS-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H20N2O2S/c1-15-5-3-11-23-21(15)19-8-2-6-16-13-17(26-22(16)19)14-24-20(25)10-9-18-7-4-12-27-18/h2-12,17H,13-14H2,1H3,(H,24,25)/b10-9+.
What are the key properties of (E)-N-[[7-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide?
(E)-N-[[7-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 376.48 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[7-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 45165779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).