(E)-N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-pyridin-3-ylprop-2-enamide

C21H17ClN2O2S — CID 45230024

IUPAC(E)-N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-pyridin-3-ylprop-2-enamide
SMILESO=C(/C=C/c1cccnc1)NCC1Cc2cc(-c3ccsc3)cc(Cl)c2O1
InChIInChI=1S/C21H17ClN2O2S/c22-19-10-16(15-5-7-27-13-15)8-17-9-18(26-21(17)19)12-24-20(25)4-3-14-2-1-6-23-11-14/h1-8,10-11,13,18H,9,12H2,(H,24,25)/b4-3+
InChIKeyCQSSUQLPIOZWKL-ONEGZZNKSA-N
MW396.90 g/mol
LogP4.60
Rot. Bonds5

About (E)-N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 45230024) has the molecular formula C21H17ClN2O2S and a molecular weight of 396.90 g/mol. Its IUPAC name is (E)-N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID45230024
Molecular FormulaC21H17ClN2O2S
Molecular Weight396.90 g/mol
Exact Mass396.07
IUPAC Name(E)-N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-pyridin-3-ylprop-2-enamide
SMILESO=C(/C=C/c1cccnc1)NCC1Cc2cc(-c3ccsc3)cc(Cl)c2O1
InChIInChI=1S/C21H17ClN2O2S/c22-19-10-16(15-5-7-27-13-15)8-17-9-18(26-21(17)19)12-24-20(25)4-3-14-2-1-6-23-11-14/h1-8,10-11,13,18H,9,12H2,(H,24,25)/b4-3+
InChIKeyCQSSUQLPIOZWKL-ONEGZZNKSA-N
XLogP4.60
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 54.60
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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Related Compounds

(E)-N-[(8-chloro-6-thiophen-3-yl-3,4-dihydro-2H-chromen-2-yl)methyl]-3-pyridin-4-ylprop-2-enamide
CID 144636673
(Z)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide
CID 90196083
(E)-N-[[5-(5-acetylfuran-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide
CID 90196056
N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-cyclopropylacetamide
CID 45232494
N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylsulfanylpropanamide
CID 45241051
N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-methylcyclopropane-1-carboxamide
CID 45230254
N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 45170812
N-[[(2R)-7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclopentene-1-carboxamide
CID 42542174
N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(3-methylpyrazol-1-yl)acetamide
CID 45242116
(3S)-N-[[(2R)-7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]oxolane-3-carboxamide
CID 42370242
N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]oxolane-3-carboxamide
CID 45178031
(2S)-2-acetamido-N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]propanamide
CID 45206325

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-pyridin-3-ylprop-2-enamide (CID 45230024) is (E)-N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-pyridin-3-ylprop-2-enamide is O=C(/C=C/c1cccnc1)NCC1Cc2cc(-c3ccsc3)cc(Cl)c2O1.
What is the InChIKey of (E)-N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is CQSSUQLPIOZWKL-ONEGZZNKSA-N. The full InChI is InChI=1S/C21H17ClN2O2S/c22-19-10-16(15-5-7-27-13-15)8-17-9-18(26-21(17)19)12-24-20(25)4-3-14-2-1-6-23-11-14/h1-8,10-11,13,18H,9,12H2,(H,24,25)/b4-3+.
What are the key properties of (E)-N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 396.90 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 45230024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).