[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1-benzofuran-2-carboxylate

C21H16N2O5S — CID 7218019

IUPAC[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1-benzofuran-2-carboxylate
SMILESCc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3cc4ccccc4o3)co2)n1
InChIInChI=1S/C21H16N2O5S/c1-12-7-13(2)23-21(22-12)29-11-15-9-16(24)19(10-26-15)28-20(25)18-8-14-5-3-4-6-17(14)27-18/h3-10H,11H2,1-2H3
InChIKeyJLQUIVIGXUGTTN-UHFFFAOYSA-N
MW408.44 g/mol
LogP4.30
Rot. Bonds5

About [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1-benzofuran-2-carboxylate

[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1-benzofuran-2-carboxylate (PubChem CID 7218019) has the molecular formula C21H16N2O5S and a molecular weight of 408.44 g/mol. Its IUPAC name is [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1-benzofuran-2-carboxylate
PubChem CID7218019
Molecular FormulaC21H16N2O5S
Molecular Weight408.44 g/mol
Exact Mass408.08
IUPAC Name[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1-benzofuran-2-carboxylate
SMILESCc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3cc4ccccc4o3)co2)n1
InChIInChI=1S/C21H16N2O5S/c1-12-7-13(2)23-21(22-12)29-11-15-9-16(24)19(10-26-15)28-20(25)18-8-14-5-3-4-6-17(14)27-18/h3-10H,11H2,1-2H3
InChIKeyJLQUIVIGXUGTTN-UHFFFAOYSA-N
XLogP4.30
TPSA95.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3-[(4,6-Dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 701556
6-(((4,6-dimethylpyrimidin-2-yl)thio)methyl)-4-oxo-4H-pyran-3-yl furan-2-carboxylate
CID 7218012
S-(4,6-dimethylpyrimidin-2-yl) 5-(2-phenylethynyl)furan-2-carbothioate
CID 168269364
1-(1-Benzofuran-2-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 2355284
5-{[(4-Methyl-6-phenyl-2-pyrimidinyl)thio]methyl}-2-furoic acid
CID 2237836
[6-[(4-Methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-methoxybenzoate
CID 7217879
4-(6-Methyl-2-methylsulfanyl-pyrimidin-4-yloxy)-benzoic acid ethoxycarbonylmethyl ester
CID 1577679
5-[[4-Phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid
CID 2991365
[6-[(4,6-Dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1,3-benzodioxole-5-carboxylate
CID 7217905
Ethyl 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 8521947
[2-(1,3-Benzodioxol-5-yl)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 8933293
[2-(3,4-Dimethoxyphenyl)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 16275575

Frequently Asked Questions

What is the IUPAC name of [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1-benzofuran-2-carboxylate?
The IUPAC name of [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1-benzofuran-2-carboxylate (CID 7218019) is [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1-benzofuran-2-carboxylate.
What is the SMILES notation for [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1-benzofuran-2-carboxylate?
The canonical SMILES for [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1-benzofuran-2-carboxylate is Cc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3cc4ccccc4o3)co2)n1.
What is the InChIKey of [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1-benzofuran-2-carboxylate?
The InChIKey is JLQUIVIGXUGTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O5S/c1-12-7-13(2)23-21(22-12)29-11-15-9-16(24)19(10-26-15)28-20(25)18-8-14-5-3-4-6-17(14)27-18/h3-10H,11H2,1-2H3.
What are the key properties of [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1-benzofuran-2-carboxylate?
[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1-benzofuran-2-carboxylate has a molecular weight of 408.44 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1-benzofuran-2-carboxylate is sourced from PubChem (CID 7218019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).