(2S)-2-acetamido-N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylpentanamide

C22H27ClN4O3S — CID 45181688

IUPAC(2S)-2-acetamido-N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylpentanamide
SMILESCSc1nccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)[C@H](CC(C)C)NC(C)=O)O3)n1
InChIInChI=1S/C22H27ClN4O3S/c1-12(2)7-19(26-13(3)28)21(29)25-11-16-9-15-8-14(10-17(23)20(15)30-16)18-5-6-24-22(27-18)31-4/h5-6,8,10,12,16,19H,7,9,11H2,1-4H3,(H,25,29)(H,26,28)/t16?,19-/m0/s1
InChIKeyLSMWBLMCOVENCZ-CVMIBEPCSA-N
MW463.00 g/mol
LogP3.49
Rot. Bonds8

About (2S)-2-acetamido-N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylpentanamide

(2S)-2-acetamido-N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylpentanamide (PubChem CID 45181688) has the molecular formula C22H27ClN4O3S and a molecular weight of 463.00 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylpentanamide
PubChem CID45181688
Molecular FormulaC22H27ClN4O3S
Molecular Weight463.00 g/mol
Exact Mass462.15
IUPAC Name(2S)-2-acetamido-N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylpentanamide
SMILESCSc1nccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)[C@H](CC(C)C)NC(C)=O)O3)n1
InChIInChI=1S/C22H27ClN4O3S/c1-12(2)7-19(26-13(3)28)21(29)25-11-16-9-15-8-14(10-17(23)20(15)30-16)18-5-6-24-22(27-18)31-4/h5-6,8,10,12,16,19H,7,9,11H2,1-4H3,(H,25,29)(H,26,28)/t16?,19-/m0/s1
InChIKeyLSMWBLMCOVENCZ-CVMIBEPCSA-N
XLogP3.49
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.00
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-acetamido-N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylpentanamide with MolForge

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Related Compounds

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-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methoxypropanamide
CID 45171337
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-[[(2R)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(2-methoxyphenyl)acetamide
CID 42435177
(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-[[(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)-2-acetamido-N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]propanamide
CID 45206325
(2S)-2-acetamido-N-[[(2R)-5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylsulfanylbutanamide
CID 42372819
methyl 3-[(2R)-2-(acetamidomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]benzoate
CID 26345434
N-[[5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-oxo-1,2-dihydroindene-1-carboxamide
CID 45206860

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylpentanamide?
The IUPAC name of (2S)-2-acetamido-N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylpentanamide (CID 45181688) is (2S)-2-acetamido-N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-acetamido-N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylpentanamide is CSc1nccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)[C@H](CC(C)C)NC(C)=O)O3)n1.
What is the InChIKey of (2S)-2-acetamido-N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylpentanamide?
The InChIKey is LSMWBLMCOVENCZ-CVMIBEPCSA-N. The full InChI is InChI=1S/C22H27ClN4O3S/c1-12(2)7-19(26-13(3)28)21(29)25-11-16-9-15-8-14(10-17(23)20(15)30-16)18-5-6-24-22(27-18)31-4/h5-6,8,10,12,16,19H,7,9,11H2,1-4H3,(H,25,29)(H,26,28)/t16?,19-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylpentanamide?
(2S)-2-acetamido-N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylpentanamide has a molecular weight of 463.00 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylpentanamide is sourced from PubChem (CID 45181688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).