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

C20H16FN3O2S — CID 42368240

IUPAC(E)-N-[[(2S)-5-fluoro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)NC[C@@H]1Cc2cc(F)cc(-c3cnccn3)c2O1
InChIInChI=1S/C20H16FN3O2S/c21-14-8-13-9-15(11-24-19(25)4-3-16-2-1-7-27-16)26-20(13)17(10-14)18-12-22-5-6-23-18/h1-8,10,12,15H,9,11H2,(H,24,25)/b4-3+/t15-/m0/s1
InChIKeyBKPAGCORGZJHAJ-BWPKMQGJSA-N
MW381.43 g/mol
LogP3.48
Rot. Bonds5

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

(E)-N-[[(2S)-5-fluoro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 42368240) has the molecular formula C20H16FN3O2S and a molecular weight of 381.43 g/mol. Its IUPAC name is (E)-N-[[(2S)-5-fluoro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[(2S)-5-fluoro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID42368240
Molecular FormulaC20H16FN3O2S
Molecular Weight381.43 g/mol
Exact Mass381.09
IUPAC Name(E)-N-[[(2S)-5-fluoro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)NC[C@@H]1Cc2cc(F)cc(-c3cnccn3)c2O1
InChIInChI=1S/C20H16FN3O2S/c21-14-8-13-9-15(11-24-19(25)4-3-16-2-1-7-27-16)26-20(13)17(10-14)18-12-22-5-6-23-18/h1-8,10,12,15H,9,11H2,(H,24,25)/b4-3+/t15-/m0/s1
InChIKeyBKPAGCORGZJHAJ-BWPKMQGJSA-N
XLogP3.48
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-N-[[(2S)-5-fluoro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide with MolForge

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Related Compounds

N-[(7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide
CID 74496936
(E)-N-[[(2R)-5-chloro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(2-fluorophenyl)prop-2-enamide
CID 42246124
(E)-N-[(5-chloro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 45173442
2-(2,5-difluorophenyl)-N-[(5-methyl-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide
CID 45230284
N-[(5-fluoro-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide
CID 45168534
2-(4-fluorophenyl)-N-[[(2R)-5-fluoro-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 26276594
N-[(5-fluoro-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 45166748
(E)-3-(2-chlorophenyl)-N-[[(2S)-5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 26275004
N-[[(2S)-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
CID 42430877
(Z)-2-fluoro-N-[(5-methyl-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-phenylprop-2-enamide
CID 45197638
(E)-3-pyridin-4-yl-N-[[(2R)-7-(1,3-thiazol-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 26356793
3-pyridin-4-yl-N-[[7-(1,3-thiazol-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 74501481

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[(2S)-5-fluoro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[[(2S)-5-fluoro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide (CID 42368240) is (E)-N-[[(2S)-5-fluoro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[[(2S)-5-fluoro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[[(2S)-5-fluoro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide is O=C(/C=C/c1cccs1)NC[C@@H]1Cc2cc(F)cc(-c3cnccn3)c2O1.
What is the InChIKey of (E)-N-[[(2S)-5-fluoro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is BKPAGCORGZJHAJ-BWPKMQGJSA-N. The full InChI is InChI=1S/C20H16FN3O2S/c21-14-8-13-9-15(11-24-19(25)4-3-16-2-1-7-27-16)26-20(13)17(10-14)18-12-22-5-6-23-18/h1-8,10,12,15H,9,11H2,(H,24,25)/b4-3+/t15-/m0/s1.
What are the key properties of (E)-N-[[(2S)-5-fluoro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide?
(E)-N-[[(2S)-5-fluoro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 381.43 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[(2S)-5-fluoro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 42368240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).