2-methylsulfanyl-N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyridine-3-carboxamide

C20H18N4O2S — CID 45165849

IUPAC2-methylsulfanyl-N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyridine-3-carboxamide
SMILESCSc1ncccc1C(=O)NCC1Cc2cc(-c3cnccn3)ccc2O1
InChIInChI=1S/C20H18N4O2S/c1-27-20-16(3-2-6-23-20)19(25)24-11-15-10-14-9-13(4-5-18(14)26-15)17-12-21-7-8-22-17/h2-9,12,15H,10-11H2,1H3,(H,24,25)
InChIKeyNEENFDKBACGFSN-UHFFFAOYSA-N
MW378.46 g/mol
LogP2.99
Rot. Bonds5

About 2-methylsulfanyl-N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyridine-3-carboxamide

2-methylsulfanyl-N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyridine-3-carboxamide (PubChem CID 45165849) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is 2-methylsulfanyl-N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-methylsulfanyl-N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyridine-3-carboxamide
PubChem CID45165849
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC Name2-methylsulfanyl-N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyridine-3-carboxamide
SMILESCSc1ncccc1C(=O)NCC1Cc2cc(-c3cnccn3)ccc2O1
InChIInChI=1S/C20H18N4O2S/c1-27-20-16(3-2-6-23-20)19(25)24-11-15-10-14-9-13(4-5-18(14)26-15)17-12-21-7-8-22-17/h2-9,12,15H,10-11H2,1H3,(H,24,25)
InChIKeyNEENFDKBACGFSN-UHFFFAOYSA-N
XLogP2.99
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyridine-3-carboxamide?
The IUPAC name of 2-methylsulfanyl-N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyridine-3-carboxamide (CID 45165849) is 2-methylsulfanyl-N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-methylsulfanyl-N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-methylsulfanyl-N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyridine-3-carboxamide is CSc1ncccc1C(=O)NCC1Cc2cc(-c3cnccn3)ccc2O1.
What is the InChIKey of 2-methylsulfanyl-N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyridine-3-carboxamide?
The InChIKey is NEENFDKBACGFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S/c1-27-20-16(3-2-6-23-20)19(25)24-11-15-10-14-9-13(4-5-18(14)26-15)17-12-21-7-8-22-17/h2-9,12,15H,10-11H2,1H3,(H,24,25).
What are the key properties of 2-methylsulfanyl-N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyridine-3-carboxamide?
2-methylsulfanyl-N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyridine-3-carboxamide has a molecular weight of 378.46 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-[(5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 45165849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).