methyl 3-[5-[3-[5-(3-methoxy-3-oxopropyl)thiophen-2-yl]benzo[g]quinoxalin-2-yl]thiophen-2-yl]propanoate

C28H24N2O4S2 — CID 10164781

IUPACmethyl 3-[5-[3-[5-(3-methoxy-3-oxopropyl)thiophen-2-yl]benzo[g]quinoxalin-2-yl]thiophen-2-yl]propanoate
SMILESCOC(=O)CCc1ccc(-c2nc3cc4ccccc4cc3nc2-c2ccc(CCC(=O)OC)s2)s1
InChIInChI=1S/C28H24N2O4S2/c1-33-25(31)13-9-19-7-11-23(35-19)27-28(24-12-8-20(36-24)10-14-26(32)34-2)30-22-16-18-6-4-3-5-17(18)15-21(22)29-27/h3-8,11-12,15-16H,9-10,13-14H2,1-2H3
InChIKeyOEPMPIDWJBJGGC-UHFFFAOYSA-N
MW516.64 g/mol
LogP6.45
Rot. Bonds8

About methyl 3-[5-[3-[5-(3-methoxy-3-oxopropyl)thiophen-2-yl]benzo[g]quinoxalin-2-yl]thiophen-2-yl]propanoate

methyl 3-[5-[3-[5-(3-methoxy-3-oxopropyl)thiophen-2-yl]benzo[g]quinoxalin-2-yl]thiophen-2-yl]propanoate (PubChem CID 10164781) has the molecular formula C28H24N2O4S2 and a molecular weight of 516.64 g/mol. Its IUPAC name is methyl 3-[5-[3-[5-(3-methoxy-3-oxopropyl)thiophen-2-yl]benzo[g]quinoxalin-2-yl]thiophen-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-[3-[5-(3-methoxy-3-oxopropyl)thiophen-2-yl]benzo[g]quinoxalin-2-yl]thiophen-2-yl]propanoate
PubChem CID10164781
Molecular FormulaC28H24N2O4S2
Molecular Weight516.64 g/mol
Exact Mass516.12
IUPAC Namemethyl 3-[5-[3-[5-(3-methoxy-3-oxopropyl)thiophen-2-yl]benzo[g]quinoxalin-2-yl]thiophen-2-yl]propanoate
SMILESCOC(=O)CCc1ccc(-c2nc3cc4ccccc4cc3nc2-c2ccc(CCC(=O)OC)s2)s1
InChIInChI=1S/C28H24N2O4S2/c1-33-25(31)13-9-19-7-11-23(35-19)27-28(24-12-8-20(36-24)10-14-26(32)34-2)30-22-16-18-6-4-3-5-17(18)15-21(22)29-27/h3-8,11-12,15-16H,9-10,13-14H2,1-2H3
InChIKeyOEPMPIDWJBJGGC-UHFFFAOYSA-N
XLogP6.45
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[3-[5-(3-methoxy-3-oxopropyl)thiophen-2-yl]benzo[g]quinoxalin-2-yl]thiophen-2-yl]propanoate?
The IUPAC name of methyl 3-[5-[3-[5-(3-methoxy-3-oxopropyl)thiophen-2-yl]benzo[g]quinoxalin-2-yl]thiophen-2-yl]propanoate (CID 10164781) is methyl 3-[5-[3-[5-(3-methoxy-3-oxopropyl)thiophen-2-yl]benzo[g]quinoxalin-2-yl]thiophen-2-yl]propanoate.
What is the SMILES notation for methyl 3-[5-[3-[5-(3-methoxy-3-oxopropyl)thiophen-2-yl]benzo[g]quinoxalin-2-yl]thiophen-2-yl]propanoate?
The canonical SMILES for methyl 3-[5-[3-[5-(3-methoxy-3-oxopropyl)thiophen-2-yl]benzo[g]quinoxalin-2-yl]thiophen-2-yl]propanoate is COC(=O)CCc1ccc(-c2nc3cc4ccccc4cc3nc2-c2ccc(CCC(=O)OC)s2)s1.
What is the InChIKey of methyl 3-[5-[3-[5-(3-methoxy-3-oxopropyl)thiophen-2-yl]benzo[g]quinoxalin-2-yl]thiophen-2-yl]propanoate?
The InChIKey is OEPMPIDWJBJGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O4S2/c1-33-25(31)13-9-19-7-11-23(35-19)27-28(24-12-8-20(36-24)10-14-26(32)34-2)30-22-16-18-6-4-3-5-17(18)15-21(22)29-27/h3-8,11-12,15-16H,9-10,13-14H2,1-2H3.
What are the key properties of methyl 3-[5-[3-[5-(3-methoxy-3-oxopropyl)thiophen-2-yl]benzo[g]quinoxalin-2-yl]thiophen-2-yl]propanoate?
methyl 3-[5-[3-[5-(3-methoxy-3-oxopropyl)thiophen-2-yl]benzo[g]quinoxalin-2-yl]thiophen-2-yl]propanoate has a molecular weight of 516.64 g/mol, XLogP of 6.45, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[3-[5-(3-methoxy-3-oxopropyl)thiophen-2-yl]benzo[g]quinoxalin-2-yl]thiophen-2-yl]propanoate is sourced from PubChem (CID 10164781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).