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

C18H18ClN3O2S — CID 118756943

IUPACN-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclopropanecarboxamide
SMILESCSc1nccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)C2CC2)O3)n1
InChIInChI=1S/C18H18ClN3O2S/c1-25-18-20-5-4-15(22-18)11-6-12-7-13(24-16(12)14(19)8-11)9-21-17(23)10-2-3-10/h4-6,8,10,13H,2-3,7,9H2,1H3,(H,21,23)
InChIKeyVVPGGRYBSNUUKE-UHFFFAOYSA-N
MW375.88 g/mol
LogP3.35
Rot. Bonds5

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

N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclopropanecarboxamide (PubChem CID 118756943) has the molecular formula C18H18ClN3O2S and a molecular weight of 375.88 g/mol. Its IUPAC name is N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclopropanecarboxamide
PubChem CID118756943
Molecular FormulaC18H18ClN3O2S
Molecular Weight375.88 g/mol
Exact Mass375.08
IUPAC NameN-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclopropanecarboxamide
SMILESCSc1nccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)C2CC2)O3)n1
InChIInChI=1S/C18H18ClN3O2S/c1-25-18-20-5-4-15(22-18)11-6-12-7-13(24-16(12)14(19)8-11)9-21-17(23)10-2-3-10/h4-6,8,10,13H,2-3,7,9H2,1H3,(H,21,23)
InChIKeyVVPGGRYBSNUUKE-UHFFFAOYSA-N
XLogP3.35
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]-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
(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]-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
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-[[5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-oxo-1,2-dihydroindene-1-carboxamide
CID 45206860
1-acetyl-N-[[(2R)-7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]piperidine-4-carboxamide
CID 42382849
(3S)-N-[[(2R)-7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]oxolane-3-carboxamide
CID 42370242
N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]oxolane-3-carboxamide
CID 45178031

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]cyclopropanecarboxamide?
The IUPAC name of N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclopropanecarboxamide (CID 118756943) is N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclopropanecarboxamide is CSc1nccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)C2CC2)O3)n1.
What is the InChIKey of N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclopropanecarboxamide?
The InChIKey is VVPGGRYBSNUUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O2S/c1-25-18-20-5-4-15(22-18)11-6-12-7-13(24-16(12)14(19)8-11)9-21-17(23)10-2-3-10/h4-6,8,10,13H,2-3,7,9H2,1H3,(H,21,23).
What are the key properties of N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclopropanecarboxamide?
N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclopropanecarboxamide has a molecular weight of 375.88 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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]cyclopropanecarboxamide is sourced from PubChem (CID 118756943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).