N-[[(2R)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(2-methoxyphenyl)acetamide

C23H22ClN3O3S — CID 42435177

IUPACN-[[(2R)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1CC(=O)NC[C@H]1Cc2cc(-c3ccnc(SC)n3)cc(Cl)c2O1
InChIInChI=1S/C23H22ClN3O3S/c1-29-20-6-4-3-5-14(20)12-21(28)26-13-17-10-16-9-15(11-18(24)22(16)30-17)19-7-8-25-23(27-19)31-2/h3-9,11,17H,10,12-13H2,1-2H3,(H,26,28)/t17-/m1/s1
InChIKeyBTSGEIDQBWBTTI-QGZVFWFLSA-N
MW455.97 g/mol
LogP4.19
Rot. Bonds7

About N-[[(2R)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(2-methoxyphenyl)acetamide

N-[[(2R)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(2-methoxyphenyl)acetamide (PubChem CID 42435177) has the molecular formula C23H22ClN3O3S and a molecular weight of 455.97 g/mol. Its IUPAC name is N-[[(2R)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[[(2R)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(2-methoxyphenyl)acetamide
PubChem CID42435177
Molecular FormulaC23H22ClN3O3S
Molecular Weight455.97 g/mol
Exact Mass455.11
IUPAC NameN-[[(2R)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1CC(=O)NC[C@H]1Cc2cc(-c3ccnc(SC)n3)cc(Cl)c2O1
InChIInChI=1S/C23H22ClN3O3S/c1-29-20-6-4-3-5-14(20)12-21(28)26-13-17-10-16-9-15(11-18(24)22(16)30-17)19-7-8-25-23(27-19)31-2/h3-9,11,17H,10,12-13H2,1-2H3,(H,26,28)/t17-/m1/s1
InChIKeyBTSGEIDQBWBTTI-QGZVFWFLSA-N
XLogP4.19
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.97
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methoxypropanamide
CID 45171337
N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclopropanecarboxamide
CID 118756943
N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N',N'-dimethylbutanediamide
CID 45221127
N-[[(2S)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-2-carboxamide
CID 42238080
5-acetyl-N-[[(2S)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-3-carboxamide
CID 42370997
N-[[(2S)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-propyl-1,2-oxazole-3-carboxamide
CID 42454070
(2S)-N-[[(2S)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide
CID 26360433
N-[[(2R)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methoxypropanamide
CID 26345422
2-acetamido-N-[[(2S)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 26350428
N-[[(2R)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,6-difluorobenzamide
CID 26346602
N-[[(2S)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,6-difluorobenzamide
CID 26346604
N-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,6-difluorobenzamide
CID 45210934

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(2-methoxyphenyl)acetamide?
The IUPAC name of N-[[(2R)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(2-methoxyphenyl)acetamide (CID 42435177) is N-[[(2R)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(2-methoxyphenyl)acetamide.
What is the SMILES notation for N-[[(2R)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(2-methoxyphenyl)acetamide?
The canonical SMILES for N-[[(2R)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(2-methoxyphenyl)acetamide is COc1ccccc1CC(=O)NC[C@H]1Cc2cc(-c3ccnc(SC)n3)cc(Cl)c2O1.
What is the InChIKey of N-[[(2R)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(2-methoxyphenyl)acetamide?
The InChIKey is BTSGEIDQBWBTTI-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H22ClN3O3S/c1-29-20-6-4-3-5-14(20)12-21(28)26-13-17-10-16-9-15(11-18(24)22(16)30-17)19-7-8-25-23(27-19)31-2/h3-9,11,17H,10,12-13H2,1-2H3,(H,26,28)/t17-/m1/s1.
What are the key properties of N-[[(2R)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(2-methoxyphenyl)acetamide?
N-[[(2R)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(2-methoxyphenyl)acetamide has a molecular weight of 455.97 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 42435177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).