[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-chloro-5-nitrobenzoate

C18H12ClN3O6S — CID 12005898

IUPAC[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-chloro-5-nitrobenzoate
SMILESCc1ccnc(SCc2cc(=O)c(OC(=O)c3cc([N+](=O)[O-])ccc3Cl)co2)n1
InChIInChI=1S/C18H12ClN3O6S/c1-10-4-5-20-18(21-10)29-9-12-7-15(23)16(8-27-12)28-17(24)13-6-11(22(25)26)2-3-14(13)19/h2-8H,9H2,1H3
InChIKeyFGGDZFBTYVVUEF-UHFFFAOYSA-N
MW433.83 g/mol
LogP3.81
Rot. Bonds6

About [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-chloro-5-nitrobenzoate

[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-chloro-5-nitrobenzoate (PubChem CID 12005898) has the molecular formula C18H12ClN3O6S and a molecular weight of 433.83 g/mol. Its IUPAC name is [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-chloro-5-nitrobenzoate.

Molecular Properties

Compound Name[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-chloro-5-nitrobenzoate
PubChem CID12005898
Molecular FormulaC18H12ClN3O6S
Molecular Weight433.83 g/mol
Exact Mass433.01
IUPAC Name[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-chloro-5-nitrobenzoate
SMILESCc1ccnc(SCc2cc(=O)c(OC(=O)c3cc([N+](=O)[O-])ccc3Cl)co2)n1
InChIInChI=1S/C18H12ClN3O6S/c1-10-4-5-20-18(21-10)29-9-12-7-15(23)16(8-27-12)28-17(24)13-6-11(22(25)26)2-3-14(13)19/h2-8H,9H2,1H3
InChIKeyFGGDZFBTYVVUEF-UHFFFAOYSA-N
XLogP3.81
TPSA125.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.83
LogP ≤ 53.81
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] 2-chloro-5-nitrobenzoate?
The IUPAC name of [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-chloro-5-nitrobenzoate (CID 12005898) is [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-chloro-5-nitrobenzoate.
What is the SMILES notation for [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-chloro-5-nitrobenzoate?
The canonical SMILES for [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-chloro-5-nitrobenzoate is Cc1ccnc(SCc2cc(=O)c(OC(=O)c3cc([N+](=O)[O-])ccc3Cl)co2)n1.
What is the InChIKey of [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-chloro-5-nitrobenzoate?
The InChIKey is FGGDZFBTYVVUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O6S/c1-10-4-5-20-18(21-10)29-9-12-7-15(23)16(8-27-12)28-17(24)13-6-11(22(25)26)2-3-14(13)19/h2-8H,9H2,1H3.
What are the key properties of [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-chloro-5-nitrobenzoate?
[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-chloro-5-nitrobenzoate has a molecular weight of 433.83 g/mol, XLogP of 3.81, 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] 2-chloro-5-nitrobenzoate is sourced from PubChem (CID 12005898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).