N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N',N'-dimethylbutanediamide

C20H23ClN4O3S — CID 45221127

IUPACN-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N',N'-dimethylbutanediamide
SMILESCSc1nccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)CCC(=O)N(C)C)O3)n1
InChIInChI=1S/C20H23ClN4O3S/c1-25(2)18(27)5-4-17(26)23-11-14-9-13-8-12(10-15(21)19(13)28-14)16-6-7-22-20(24-16)29-3/h6-8,10,14H,4-5,9,11H2,1-3H3,(H,23,26)
InChIKeyASYCXKKYZXHGNJ-UHFFFAOYSA-N
MW434.95 g/mol
LogP2.81
Rot. Bonds7

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

N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N',N'-dimethylbutanediamide (PubChem CID 45221127) has the molecular formula C20H23ClN4O3S and a molecular weight of 434.95 g/mol. Its IUPAC name is N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N',N'-dimethylbutanediamide.

Molecular Properties

Compound NameN-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N',N'-dimethylbutanediamide
PubChem CID45221127
Molecular FormulaC20H23ClN4O3S
Molecular Weight434.95 g/mol
Exact Mass434.12
IUPAC NameN-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N',N'-dimethylbutanediamide
SMILESCSc1nccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)CCC(=O)N(C)C)O3)n1
InChIInChI=1S/C20H23ClN4O3S/c1-25(2)18(27)5-4-17(26)23-11-14-9-13-8-12(10-15(21)19(13)28-14)16-6-7-22-20(24-16)29-3/h6-8,10,14H,4-5,9,11H2,1-3H3,(H,23,26)
InChIKeyASYCXKKYZXHGNJ-UHFFFAOYSA-N
XLogP2.81
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.95
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[[(2R)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(2-methoxyphenyl)acetamide
CID 42435177
(2S)-2-acetamido-N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylpentanamide
CID 45181688
N-[[(2S)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-2-carboxamide
CID 42238080
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
5-acetyl-N-[[(2S)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-3-carboxamide
CID 42370997
(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)-5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3-methylpyrazol-1-yl)propanamide
CID 26344427
N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylsulfanylpropanamide
CID 45241051
N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]butanamide
CID 45174488
N-[[(2R)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-(4-fluorophenyl)-4-oxobutanamide
CID 42236581

Frequently Asked Questions

What is the IUPAC name of N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N',N'-dimethylbutanediamide?
The IUPAC name of N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N',N'-dimethylbutanediamide (CID 45221127) is N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N',N'-dimethylbutanediamide.
What is the SMILES notation for N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N',N'-dimethylbutanediamide?
The canonical SMILES for N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N',N'-dimethylbutanediamide is CSc1nccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)CCC(=O)N(C)C)O3)n1.
What is the InChIKey of N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N',N'-dimethylbutanediamide?
The InChIKey is ASYCXKKYZXHGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O3S/c1-25(2)18(27)5-4-17(26)23-11-14-9-13-8-12(10-15(21)19(13)28-14)16-6-7-22-20(24-16)29-3/h6-8,10,14H,4-5,9,11H2,1-3H3,(H,23,26).
What are the key properties of N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N',N'-dimethylbutanediamide?
N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N',N'-dimethylbutanediamide has a molecular weight of 434.95 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N',N'-dimethylbutanediamide is sourced from PubChem (CID 45221127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).