N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-methylpyrazine-2-carboxamide

C21H18FN3O3S — CID 45189611

IUPACN-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-methylpyrazine-2-carboxamide
SMILESCC(=O)c1ccc(-c2cc(F)cc3c2OC(CNC(=O)c2cnc(C)cn2)C3)s1
InChIInChI=1S/C21H18FN3O3S/c1-11-8-24-17(10-23-11)21(27)25-9-15-6-13-5-14(22)7-16(20(13)28-15)19-4-3-18(29-19)12(2)26/h3-5,7-8,10,15H,6,9H2,1-2H3,(H,25,27)
InChIKeyRQZIJDFAZJFQPS-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.59
Rot. Bonds5

About N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-methylpyrazine-2-carboxamide

N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-methylpyrazine-2-carboxamide (PubChem CID 45189611) has the molecular formula C21H18FN3O3S and a molecular weight of 411.46 g/mol. Its IUPAC name is N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-methylpyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-methylpyrazine-2-carboxamide
PubChem CID45189611
Molecular FormulaC21H18FN3O3S
Molecular Weight411.46 g/mol
Exact Mass411.11
IUPAC NameN-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-methylpyrazine-2-carboxamide
SMILESCC(=O)c1ccc(-c2cc(F)cc3c2OC(CNC(=O)c2cnc(C)cn2)C3)s1
InChIInChI=1S/C21H18FN3O3S/c1-11-8-24-17(10-23-11)21(27)25-9-15-6-13-5-14(22)7-16(20(13)28-15)19-4-3-18(29-19)12(2)26/h3-5,7-8,10,15H,6,9H2,1-2H3,(H,25,27)
InChIKeyRQZIJDFAZJFQPS-UHFFFAOYSA-N
XLogP3.59
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-methylpyrazine-2-carboxamide?
The IUPAC name of N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-methylpyrazine-2-carboxamide (CID 45189611) is N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-methylpyrazine-2-carboxamide.
What is the SMILES notation for N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-methylpyrazine-2-carboxamide?
The canonical SMILES for N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-methylpyrazine-2-carboxamide is CC(=O)c1ccc(-c2cc(F)cc3c2OC(CNC(=O)c2cnc(C)cn2)C3)s1.
What is the InChIKey of N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-methylpyrazine-2-carboxamide?
The InChIKey is RQZIJDFAZJFQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3S/c1-11-8-24-17(10-23-11)21(27)25-9-15-6-13-5-14(22)7-16(20(13)28-15)19-4-3-18(29-19)12(2)26/h3-5,7-8,10,15H,6,9H2,1-2H3,(H,25,27).
What are the key properties of N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-methylpyrazine-2-carboxamide?
N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-methylpyrazine-2-carboxamide has a molecular weight of 411.46 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-methylpyrazine-2-carboxamide is sourced from PubChem (CID 45189611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).