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

C19H16ClN3O2S2 — CID 42238080

IUPACN-[[(2S)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-2-carboxamide
SMILESCSc1nccc(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)c2cccs2)O3)n1
InChIInChI=1S/C19H16ClN3O2S2/c1-26-19-21-5-4-15(23-19)11-7-12-8-13(25-17(12)14(20)9-11)10-22-18(24)16-3-2-6-27-16/h2-7,9,13H,8,10H2,1H3,(H,22,24)/t13-/m0/s1
InChIKeySDFDZIABQNKMEM-ZDUSSCGKSA-N
MW417.94 g/mol
LogP4.31
Rot. Bonds5

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

N-[[(2S)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-2-carboxamide (PubChem CID 42238080) has the molecular formula C19H16ClN3O2S2 and a molecular weight of 417.94 g/mol. Its IUPAC name is N-[[(2S)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-2-carboxamide
PubChem CID42238080
Molecular FormulaC19H16ClN3O2S2
Molecular Weight417.94 g/mol
Exact Mass417.04
IUPAC NameN-[[(2S)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-2-carboxamide
SMILESCSc1nccc(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)c2cccs2)O3)n1
InChIInChI=1S/C19H16ClN3O2S2/c1-26-19-21-5-4-15(23-19)11-7-12-8-13(25-17(12)14(20)9-11)10-22-18(24)16-3-2-6-27-16/h2-7,9,13H,8,10H2,1H3,(H,22,24)/t13-/m0/s1
InChIKeySDFDZIABQNKMEM-ZDUSSCGKSA-N
XLogP4.31
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[[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]-3-methoxypropanamide
CID 45171337
N-[[(2R)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(2-methoxyphenyl)acetamide
CID 42435177
N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N',N'-dimethylbutanediamide
CID 45221127
(2S)-2-acetamido-N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylpentanamide
CID 45181688
(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
3-ethyl-N-[[(2R)-5-fluoro-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpyrazole-5-carboxamide
CID 26316296
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
N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 45170812
N-[[(2S)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide
CID 42433037
N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylsulfanylpropanamide
CID 45241051

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[[(2S)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-2-carboxamide (CID 42238080) is N-[[(2S)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[(2S)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[(2S)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-2-carboxamide is CSc1nccc(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)c2cccs2)O3)n1.
What is the InChIKey of N-[[(2S)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-2-carboxamide?
The InChIKey is SDFDZIABQNKMEM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H16ClN3O2S2/c1-26-19-21-5-4-15(23-19)11-7-12-8-13(25-17(12)14(20)9-11)10-22-18(24)16-3-2-6-27-16/h2-7,9,13H,8,10H2,1H3,(H,22,24)/t13-/m0/s1.
What are the key properties of N-[[(2S)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-2-carboxamide?
N-[[(2S)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-2-carboxamide has a molecular weight of 417.94 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 42238080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).