ethyl 3-(4-methylphenyl)sulfonyl-7,12-dioxo-2,4-dihydro-1H-naphtho[2,3-f]isoquinoline-2-carboxylate

C27H23NO6S — CID 15524518

IUPACethyl 3-(4-methylphenyl)sulfonyl-7,12-dioxo-2,4-dihydro-1H-naphtho[2,3-f]isoquinoline-2-carboxylate
SMILESCCOC(=O)C1Cc2c(ccc3c2C(=O)c2ccccc2C3=O)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H23NO6S/c1-3-34-27(31)23-14-22-17(15-28(23)35(32,33)18-11-8-16(2)9-12-18)10-13-21-24(22)26(30)20-7-5-4-6-19(20)25(21)29/h4-13,23H,3,14-15H2,1-2H3
InChIKeyLMFDZPIRUSMBJH-UHFFFAOYSA-N
MW489.55 g/mol
LogP3.45
Rot. Bonds4

About ethyl 3-(4-methylphenyl)sulfonyl-7,12-dioxo-2,4-dihydro-1H-naphtho[2,3-f]isoquinoline-2-carboxylate

ethyl 3-(4-methylphenyl)sulfonyl-7,12-dioxo-2,4-dihydro-1H-naphtho[2,3-f]isoquinoline-2-carboxylate (PubChem CID 15524518) has the molecular formula C27H23NO6S and a molecular weight of 489.55 g/mol. Its IUPAC name is ethyl 3-(4-methylphenyl)sulfonyl-7,12-dioxo-2,4-dihydro-1H-naphtho[2,3-f]isoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-methylphenyl)sulfonyl-7,12-dioxo-2,4-dihydro-1H-naphtho[2,3-f]isoquinoline-2-carboxylate
PubChem CID15524518
Molecular FormulaC27H23NO6S
Molecular Weight489.55 g/mol
Exact Mass489.12
IUPAC Nameethyl 3-(4-methylphenyl)sulfonyl-7,12-dioxo-2,4-dihydro-1H-naphtho[2,3-f]isoquinoline-2-carboxylate
SMILESCCOC(=O)C1Cc2c(ccc3c2C(=O)c2ccccc2C3=O)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H23NO6S/c1-3-34-27(31)23-14-22-17(15-28(23)35(32,33)18-11-8-16(2)9-12-18)10-13-21-24(22)26(30)20-7-5-4-6-19(20)25(21)29/h4-13,23H,3,14-15H2,1-2H3
InChIKeyLMFDZPIRUSMBJH-UHFFFAOYSA-N
XLogP3.45
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methylphenyl)sulfonyl-7,12-dioxo-2,4-dihydro-1H-naphtho[2,3-f]isoquinoline-2-carboxylate?
The IUPAC name of ethyl 3-(4-methylphenyl)sulfonyl-7,12-dioxo-2,4-dihydro-1H-naphtho[2,3-f]isoquinoline-2-carboxylate (CID 15524518) is ethyl 3-(4-methylphenyl)sulfonyl-7,12-dioxo-2,4-dihydro-1H-naphtho[2,3-f]isoquinoline-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-methylphenyl)sulfonyl-7,12-dioxo-2,4-dihydro-1H-naphtho[2,3-f]isoquinoline-2-carboxylate?
The canonical SMILES for ethyl 3-(4-methylphenyl)sulfonyl-7,12-dioxo-2,4-dihydro-1H-naphtho[2,3-f]isoquinoline-2-carboxylate is CCOC(=O)C1Cc2c(ccc3c2C(=O)c2ccccc2C3=O)CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 3-(4-methylphenyl)sulfonyl-7,12-dioxo-2,4-dihydro-1H-naphtho[2,3-f]isoquinoline-2-carboxylate?
The InChIKey is LMFDZPIRUSMBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO6S/c1-3-34-27(31)23-14-22-17(15-28(23)35(32,33)18-11-8-16(2)9-12-18)10-13-21-24(22)26(30)20-7-5-4-6-19(20)25(21)29/h4-13,23H,3,14-15H2,1-2H3.
What are the key properties of ethyl 3-(4-methylphenyl)sulfonyl-7,12-dioxo-2,4-dihydro-1H-naphtho[2,3-f]isoquinoline-2-carboxylate?
ethyl 3-(4-methylphenyl)sulfonyl-7,12-dioxo-2,4-dihydro-1H-naphtho[2,3-f]isoquinoline-2-carboxylate has a molecular weight of 489.55 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methylphenyl)sulfonyl-7,12-dioxo-2,4-dihydro-1H-naphtho[2,3-f]isoquinoline-2-carboxylate is sourced from PubChem (CID 15524518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).