N-[(7-chloro-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide

C20H17ClN4O2S — CID 45165612

IUPACN-[(7-chloro-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide
SMILESCSc1ncccc1C(=O)NCC1Cc2cc(-c3cnccn3)cc(Cl)c2O1
InChIInChI=1S/C20H17ClN4O2S/c1-28-20-15(3-2-4-24-20)19(26)25-10-14-8-13-7-12(9-16(21)18(13)27-14)17-11-22-5-6-23-17/h2-7,9,11,14H,8,10H2,1H3,(H,25,26)
InChIKeyGIWQDOFCVFMWKL-UHFFFAOYSA-N
MW412.90 g/mol
LogP3.65
Rot. Bonds5

About N-[(7-chloro-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide

N-[(7-chloro-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide (PubChem CID 45165612) has the molecular formula C20H17ClN4O2S and a molecular weight of 412.90 g/mol. Its IUPAC name is N-[(7-chloro-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(7-chloro-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide
PubChem CID45165612
Molecular FormulaC20H17ClN4O2S
Molecular Weight412.90 g/mol
Exact Mass412.08
IUPAC NameN-[(7-chloro-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide
SMILESCSc1ncccc1C(=O)NCC1Cc2cc(-c3cnccn3)cc(Cl)c2O1
InChIInChI=1S/C20H17ClN4O2S/c1-28-20-15(3-2-4-24-20)19(26)25-10-14-8-13-7-12(9-16(21)18(13)27-14)17-11-22-5-6-23-17/h2-7,9,11,14H,8,10H2,1H3,(H,25,26)
InChIKeyGIWQDOFCVFMWKL-UHFFFAOYSA-N
XLogP3.65
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 45166304
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CID 45166731
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CID 56722759
CID 56722759
CID 45165729
CID 45165729
CID 45165849
CID 45165849
CID 45166432
CID 45166432
CID 45168728
CID 45168728
CID 45181959
CID 45181959
CID 118754150
CID 118754150
CID 123257441
CID 123257441
CID 126462947
CID 126462947
CID 42162167
CID 42162167

Frequently Asked Questions

What is the IUPAC name of N-[(7-chloro-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide?
The IUPAC name of N-[(7-chloro-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide (CID 45165612) is N-[(7-chloro-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-[(7-chloro-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide?
The canonical SMILES for N-[(7-chloro-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide is CSc1ncccc1C(=O)NCC1Cc2cc(-c3cnccn3)cc(Cl)c2O1.
What is the InChIKey of N-[(7-chloro-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide?
The InChIKey is GIWQDOFCVFMWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O2S/c1-28-20-15(3-2-4-24-20)19(26)25-10-14-8-13-7-12(9-16(21)18(13)27-14)17-11-22-5-6-23-17/h2-7,9,11,14H,8,10H2,1H3,(H,25,26).
What are the key properties of N-[(7-chloro-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide?
N-[(7-chloro-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide has a molecular weight of 412.90 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-chloro-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide is sourced from PubChem (CID 45165612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).