N-[[(2R)-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide

C19H17N5O2S — CID 42212547

IUPACN-[[(2R)-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide
SMILESO=C(CSc1ncccn1)NC[C@H]1Cc2cc(-c3cncnc3)ccc2O1
InChIInChI=1S/C19H17N5O2S/c25-18(11-27-19-22-4-1-5-23-19)24-10-16-7-14-6-13(2-3-17(14)26-16)15-8-20-12-21-9-15/h1-6,8-9,12,16H,7,10-11H2,(H,24,25)/t16-/m1/s1
InChIKeyJBQJXQIAPAXJKK-MRXNPFEDSA-N
MW379.45 g/mol
LogP2.15
Rot. Bonds6

About N-[[(2R)-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide

N-[[(2R)-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide (PubChem CID 42212547) has the molecular formula C19H17N5O2S and a molecular weight of 379.45 g/mol. Its IUPAC name is N-[[(2R)-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-[[(2R)-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide
PubChem CID42212547
Molecular FormulaC19H17N5O2S
Molecular Weight379.45 g/mol
Exact Mass379.11
IUPAC NameN-[[(2R)-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide
SMILESO=C(CSc1ncccn1)NC[C@H]1Cc2cc(-c3cncnc3)ccc2O1
InChIInChI=1S/C19H17N5O2S/c25-18(11-27-19-22-4-1-5-23-19)24-10-16-7-14-6-13(2-3-17(14)26-16)15-8-20-12-21-9-15/h1-6,8-9,12,16H,7,10-11H2,(H,24,25)/t16-/m1/s1
InChIKeyJBQJXQIAPAXJKK-MRXNPFEDSA-N
XLogP2.15
TPSA89.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide?
The IUPAC name of N-[[(2R)-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide (CID 42212547) is N-[[(2R)-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide.
What is the SMILES notation for N-[[(2R)-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide?
The canonical SMILES for N-[[(2R)-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide is O=C(CSc1ncccn1)NC[C@H]1Cc2cc(-c3cncnc3)ccc2O1.
What is the InChIKey of N-[[(2R)-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide?
The InChIKey is JBQJXQIAPAXJKK-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H17N5O2S/c25-18(11-27-19-22-4-1-5-23-19)24-10-16-7-14-6-13(2-3-17(14)26-16)15-8-20-12-21-9-15/h1-6,8-9,12,16H,7,10-11H2,(H,24,25)/t16-/m1/s1.
What are the key properties of N-[[(2R)-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide?
N-[[(2R)-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide has a molecular weight of 379.45 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide is sourced from PubChem (CID 42212547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).