[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-nitrobenzoate

C18H13N3O6S — CID 7217939

IUPAC[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-nitrobenzoate
SMILESCc1ccnc(SCc2cc(=O)c(OC(=O)c3cccc([N+](=O)[O-])c3)co2)n1
InChIInChI=1S/C18H13N3O6S/c1-11-5-6-19-18(20-11)28-10-14-8-15(22)16(9-26-14)27-17(23)12-3-2-4-13(7-12)21(24)25/h2-9H,10H2,1H3
InChIKeyIPLKFZWQKYAKAU-UHFFFAOYSA-N
MW399.38 g/mol
LogP3.16
Rot. Bonds6

About [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-nitrobenzoate

[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-nitrobenzoate (PubChem CID 7217939) has the molecular formula C18H13N3O6S and a molecular weight of 399.38 g/mol. Its IUPAC name is [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-nitrobenzoate.

Molecular Properties

Compound Name[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-nitrobenzoate
PubChem CID7217939
Molecular FormulaC18H13N3O6S
Molecular Weight399.38 g/mol
Exact Mass399.05
IUPAC Name[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-nitrobenzoate
SMILESCc1ccnc(SCc2cc(=O)c(OC(=O)c3cccc([N+](=O)[O-])c3)co2)n1
InChIInChI=1S/C18H13N3O6S/c1-11-5-6-19-18(20-11)28-10-14-8-15(22)16(9-26-14)27-17(23)12-3-2-4-13(7-12)21(24)25/h2-9H,10H2,1H3
InChIKeyIPLKFZWQKYAKAU-UHFFFAOYSA-N
XLogP3.16
TPSA125.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-nitrobenzoate?
The IUPAC name of [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-nitrobenzoate (CID 7217939) is [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-nitrobenzoate.
What is the SMILES notation for [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-nitrobenzoate?
The canonical SMILES for [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-nitrobenzoate is Cc1ccnc(SCc2cc(=O)c(OC(=O)c3cccc([N+](=O)[O-])c3)co2)n1.
What is the InChIKey of [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-nitrobenzoate?
The InChIKey is IPLKFZWQKYAKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O6S/c1-11-5-6-19-18(20-11)28-10-14-8-15(22)16(9-26-14)27-17(23)12-3-2-4-13(7-12)21(24)25/h2-9H,10H2,1H3.
What are the key properties of [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-nitrobenzoate?
[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-nitrobenzoate has a molecular weight of 399.38 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-nitrobenzoate is sourced from PubChem (CID 7217939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).