ethyl 2-[2-(4-methylphenyl)pyrrolo[3,2-b]quinoxalin-1-yl]-4-phenylthiophene-3-carboxylate

C30H23N3O2S — CID 118712841

IUPACethyl 2-[2-(4-methylphenyl)pyrrolo[3,2-b]quinoxalin-1-yl]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1-n1c(-c2ccc(C)cc2)cc2nc3ccccc3nc21
InChIInChI=1S/C30H23N3O2S/c1-3-35-30(34)27-22(20-9-5-4-6-10-20)18-36-29(27)33-26(21-15-13-19(2)14-16-21)17-25-28(33)32-24-12-8-7-11-23(24)31-25/h4-18H,3H2,1-2H3
InChIKeySSRCSACAQXTXBR-UHFFFAOYSA-N
MW489.60 g/mol
LogP7.45
Rot. Bonds5

About ethyl 2-[2-(4-methylphenyl)pyrrolo[3,2-b]quinoxalin-1-yl]-4-phenylthiophene-3-carboxylate

ethyl 2-[2-(4-methylphenyl)pyrrolo[3,2-b]quinoxalin-1-yl]-4-phenylthiophene-3-carboxylate (PubChem CID 118712841) has the molecular formula C30H23N3O2S and a molecular weight of 489.60 g/mol. Its IUPAC name is ethyl 2-[2-(4-methylphenyl)pyrrolo[3,2-b]quinoxalin-1-yl]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(4-methylphenyl)pyrrolo[3,2-b]quinoxalin-1-yl]-4-phenylthiophene-3-carboxylate
PubChem CID118712841
Molecular FormulaC30H23N3O2S
Molecular Weight489.60 g/mol
Exact Mass489.15
IUPAC Nameethyl 2-[2-(4-methylphenyl)pyrrolo[3,2-b]quinoxalin-1-yl]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1-n1c(-c2ccc(C)cc2)cc2nc3ccccc3nc21
InChIInChI=1S/C30H23N3O2S/c1-3-35-30(34)27-22(20-9-5-4-6-10-20)18-36-29(27)33-26(21-15-13-19(2)14-16-21)17-25-28(33)32-24-12-8-7-11-23(24)31-25/h4-18H,3H2,1-2H3
InChIKeySSRCSACAQXTXBR-UHFFFAOYSA-N
XLogP7.45
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.60
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-methylphenyl)pyrrolo[3,2-b]quinoxalin-1-yl]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-(4-methylphenyl)pyrrolo[3,2-b]quinoxalin-1-yl]-4-phenylthiophene-3-carboxylate (CID 118712841) is ethyl 2-[2-(4-methylphenyl)pyrrolo[3,2-b]quinoxalin-1-yl]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-(4-methylphenyl)pyrrolo[3,2-b]quinoxalin-1-yl]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-(4-methylphenyl)pyrrolo[3,2-b]quinoxalin-1-yl]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1-n1c(-c2ccc(C)cc2)cc2nc3ccccc3nc21.
What is the InChIKey of ethyl 2-[2-(4-methylphenyl)pyrrolo[3,2-b]quinoxalin-1-yl]-4-phenylthiophene-3-carboxylate?
The InChIKey is SSRCSACAQXTXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N3O2S/c1-3-35-30(34)27-22(20-9-5-4-6-10-20)18-36-29(27)33-26(21-15-13-19(2)14-16-21)17-25-28(33)32-24-12-8-7-11-23(24)31-25/h4-18H,3H2,1-2H3.
What are the key properties of ethyl 2-[2-(4-methylphenyl)pyrrolo[3,2-b]quinoxalin-1-yl]-4-phenylthiophene-3-carboxylate?
ethyl 2-[2-(4-methylphenyl)pyrrolo[3,2-b]quinoxalin-1-yl]-4-phenylthiophene-3-carboxylate has a molecular weight of 489.60 g/mol, XLogP of 7.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-methylphenyl)pyrrolo[3,2-b]quinoxalin-1-yl]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 118712841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).