5-[(4-chloro-3-nitrophenyl)methoxy]-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyran-4-one

C18H14ClN3O5S — CID 46905038

IUPAC5-[(4-chloro-3-nitrophenyl)methoxy]-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyran-4-one
SMILESCc1ccnc(SCc2cc(=O)c(OCc3ccc(Cl)c([N+](=O)[O-])c3)co2)n1
InChIInChI=1S/C18H14ClN3O5S/c1-11-4-5-20-18(21-11)28-10-13-7-16(23)17(9-26-13)27-8-12-2-3-14(19)15(6-12)22(24)25/h2-7,9H,8,10H2,1H3
InChIKeyKADZGNUFQSBIHM-UHFFFAOYSA-N
MW419.85 g/mol
LogP4.17
Rot. Bonds7

About 5-[(4-chloro-3-nitrophenyl)methoxy]-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyran-4-one

5-[(4-chloro-3-nitrophenyl)methoxy]-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyran-4-one (PubChem CID 46905038) has the molecular formula C18H14ClN3O5S and a molecular weight of 419.85 g/mol. Its IUPAC name is 5-[(4-chloro-3-nitrophenyl)methoxy]-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyran-4-one.

Molecular Properties

Compound Name5-[(4-chloro-3-nitrophenyl)methoxy]-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyran-4-one
PubChem CID46905038
Molecular FormulaC18H14ClN3O5S
Molecular Weight419.85 g/mol
Exact Mass419.03
IUPAC Name5-[(4-chloro-3-nitrophenyl)methoxy]-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyran-4-one
SMILESCc1ccnc(SCc2cc(=O)c(OCc3ccc(Cl)c([N+](=O)[O-])c3)co2)n1
InChIInChI=1S/C18H14ClN3O5S/c1-11-4-5-20-18(21-11)28-10-13-7-16(23)17(9-26-13)27-8-12-2-3-14(19)15(6-12)22(24)25/h2-7,9H,8,10H2,1H3
InChIKeyKADZGNUFQSBIHM-UHFFFAOYSA-N
XLogP4.17
TPSA108.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.85
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 5-[(4-chloro-3-nitrophenyl)methoxy]-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyran-4-one?
The IUPAC name of 5-[(4-chloro-3-nitrophenyl)methoxy]-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyran-4-one (CID 46905038) is 5-[(4-chloro-3-nitrophenyl)methoxy]-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyran-4-one.
What is the SMILES notation for 5-[(4-chloro-3-nitrophenyl)methoxy]-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyran-4-one?
The canonical SMILES for 5-[(4-chloro-3-nitrophenyl)methoxy]-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyran-4-one is Cc1ccnc(SCc2cc(=O)c(OCc3ccc(Cl)c([N+](=O)[O-])c3)co2)n1.
What is the InChIKey of 5-[(4-chloro-3-nitrophenyl)methoxy]-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyran-4-one?
The InChIKey is KADZGNUFQSBIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O5S/c1-11-4-5-20-18(21-11)28-10-13-7-16(23)17(9-26-13)27-8-12-2-3-14(19)15(6-12)22(24)25/h2-7,9H,8,10H2,1H3.
What are the key properties of 5-[(4-chloro-3-nitrophenyl)methoxy]-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyran-4-one?
5-[(4-chloro-3-nitrophenyl)methoxy]-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyran-4-one has a molecular weight of 419.85 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-3-nitrophenyl)methoxy]-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyran-4-one is sourced from PubChem (CID 46905038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).