2-(2-chlorophenyl)-6-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-2,3-dihydrothiopyran-4-one

C19H14ClNO4S2 — CID 2820677

IUPAC2-(2-chlorophenyl)-6-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-2,3-dihydrothiopyran-4-one
SMILESO=C1C=C(SCC(=O)c2ccc([N+](=O)[O-])cc2)SC(c2ccccc2Cl)C1
InChIInChI=1S/C19H14ClNO4S2/c20-16-4-2-1-3-15(16)18-9-14(22)10-19(27-18)26-11-17(23)12-5-7-13(8-6-12)21(24)25/h1-8,10,18H,9,11H2
InChIKeyXBNSYGBTXQTEMH-UHFFFAOYSA-N
MW419.91 g/mol
LogP5.45
Rot. Bonds6

About 2-(2-chlorophenyl)-6-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-2,3-dihydrothiopyran-4-one

2-(2-chlorophenyl)-6-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-2,3-dihydrothiopyran-4-one (PubChem CID 2820677) has the molecular formula C19H14ClNO4S2 and a molecular weight of 419.91 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-6-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-2,3-dihydrothiopyran-4-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)-6-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-2,3-dihydrothiopyran-4-one
PubChem CID2820677
Molecular FormulaC19H14ClNO4S2
Molecular Weight419.91 g/mol
Exact Mass419.01
IUPAC Name2-(2-chlorophenyl)-6-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-2,3-dihydrothiopyran-4-one
SMILESO=C1C=C(SCC(=O)c2ccc([N+](=O)[O-])cc2)SC(c2ccccc2Cl)C1
InChIInChI=1S/C19H14ClNO4S2/c20-16-4-2-1-3-15(16)18-9-14(22)10-19(27-18)26-11-17(23)12-5-7-13(8-6-12)21(24)25/h1-8,10,18H,9,11H2
InChIKeyXBNSYGBTXQTEMH-UHFFFAOYSA-N
XLogP5.45
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.91
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-(2-chlorophenyl)-6-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-2,3-dihydrothiopyran-4-one?
The IUPAC name of 2-(2-chlorophenyl)-6-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-2,3-dihydrothiopyran-4-one (CID 2820677) is 2-(2-chlorophenyl)-6-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-2,3-dihydrothiopyran-4-one.
What is the SMILES notation for 2-(2-chlorophenyl)-6-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-2,3-dihydrothiopyran-4-one?
The canonical SMILES for 2-(2-chlorophenyl)-6-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-2,3-dihydrothiopyran-4-one is O=C1C=C(SCC(=O)c2ccc([N+](=O)[O-])cc2)SC(c2ccccc2Cl)C1.
What is the InChIKey of 2-(2-chlorophenyl)-6-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-2,3-dihydrothiopyran-4-one?
The InChIKey is XBNSYGBTXQTEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClNO4S2/c20-16-4-2-1-3-15(16)18-9-14(22)10-19(27-18)26-11-17(23)12-5-7-13(8-6-12)21(24)25/h1-8,10,18H,9,11H2.
What are the key properties of 2-(2-chlorophenyl)-6-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-2,3-dihydrothiopyran-4-one?
2-(2-chlorophenyl)-6-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-2,3-dihydrothiopyran-4-one has a molecular weight of 419.91 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-6-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-2,3-dihydrothiopyran-4-one is sourced from PubChem (CID 2820677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).