ethyl 2-(2-phenylpyrrolo[3,2-b]quinoxalin-1-yl)thiophene-3-carboxylate

C23H17N3O2S — CID 118712840

IUPACethyl 2-(2-phenylpyrrolo[3,2-b]quinoxalin-1-yl)thiophene-3-carboxylate
SMILESCCOC(=O)c1ccsc1-n1c(-c2ccccc2)cc2nc3ccccc3nc21
InChIInChI=1S/C23H17N3O2S/c1-2-28-23(27)16-12-13-29-22(16)26-20(15-8-4-3-5-9-15)14-19-21(26)25-18-11-7-6-10-17(18)24-19/h3-14H,2H2,1H3
InChIKeyDJIJINJIGUFJRH-UHFFFAOYSA-N
MW399.48 g/mol
LogP5.48
Rot. Bonds4

About ethyl 2-(2-phenylpyrrolo[3,2-b]quinoxalin-1-yl)thiophene-3-carboxylate

ethyl 2-(2-phenylpyrrolo[3,2-b]quinoxalin-1-yl)thiophene-3-carboxylate (PubChem CID 118712840) has the molecular formula C23H17N3O2S and a molecular weight of 399.48 g/mol. Its IUPAC name is ethyl 2-(2-phenylpyrrolo[3,2-b]quinoxalin-1-yl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-phenylpyrrolo[3,2-b]quinoxalin-1-yl)thiophene-3-carboxylate
PubChem CID118712840
Molecular FormulaC23H17N3O2S
Molecular Weight399.48 g/mol
Exact Mass399.10
IUPAC Nameethyl 2-(2-phenylpyrrolo[3,2-b]quinoxalin-1-yl)thiophene-3-carboxylate
SMILESCCOC(=O)c1ccsc1-n1c(-c2ccccc2)cc2nc3ccccc3nc21
InChIInChI=1S/C23H17N3O2S/c1-2-28-23(27)16-12-13-29-22(16)26-20(15-8-4-3-5-9-15)14-19-21(26)25-18-11-7-6-10-17(18)24-19/h3-14H,2H2,1H3
InChIKeyDJIJINJIGUFJRH-UHFFFAOYSA-N
XLogP5.48
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.48
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-amino-1-benzyl-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate
CID 705218
ethyl 2-amino-1-(4-ethylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate
CID 987449
Methyl 2-[[2-amino-1-(3-ethoxypropyl)pyrrolo[3,2-b]quinoxaline-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1930774
2-[[[2-Amino-1-(3-methoxypropyl)-3-pyrrolo[3,2-b]quinoxalinyl]-oxomethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid ethyl ester
CID 1927171
Ethyl 2-amino-1-[2-(thiophene-2-carbonyloxy)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 664030
Methyl 2-[[2-amino-1-(2-methoxyethyl)pyrrolo[3,2-b]quinoxaline-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1931799
propyl 2-amino-1-(thiophen-2-ylmethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate
CID 2022793
Benzyl 2-amino-1-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3844247
2-Amino-1-thiophen-2-ylmethyl-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylic acid sec-butyl ester
CID 3910054
Ethyl 2-[2-(4-methylphenyl)pyrrolo[3,2-b]quinoxalin-1-yl]-4-phenylthiophene-3-carboxylate
CID 118712841
Methyl 2-[[2-amino-1-(3-methoxypropyl)pyrrolo[3,2-b]quinoxaline-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1930463
(tetrahydrofuran-2-yl)methyl 2-amino-1-(thiophen-2-ylmethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate
CID 664821

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-phenylpyrrolo[3,2-b]quinoxalin-1-yl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-(2-phenylpyrrolo[3,2-b]quinoxalin-1-yl)thiophene-3-carboxylate (CID 118712840) is ethyl 2-(2-phenylpyrrolo[3,2-b]quinoxalin-1-yl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(2-phenylpyrrolo[3,2-b]quinoxalin-1-yl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(2-phenylpyrrolo[3,2-b]quinoxalin-1-yl)thiophene-3-carboxylate is CCOC(=O)c1ccsc1-n1c(-c2ccccc2)cc2nc3ccccc3nc21.
What is the InChIKey of ethyl 2-(2-phenylpyrrolo[3,2-b]quinoxalin-1-yl)thiophene-3-carboxylate?
The InChIKey is DJIJINJIGUFJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O2S/c1-2-28-23(27)16-12-13-29-22(16)26-20(15-8-4-3-5-9-15)14-19-21(26)25-18-11-7-6-10-17(18)24-19/h3-14H,2H2,1H3.
What are the key properties of ethyl 2-(2-phenylpyrrolo[3,2-b]quinoxalin-1-yl)thiophene-3-carboxylate?
ethyl 2-(2-phenylpyrrolo[3,2-b]quinoxalin-1-yl)thiophene-3-carboxylate has a molecular weight of 399.48 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-phenylpyrrolo[3,2-b]quinoxalin-1-yl)thiophene-3-carboxylate is sourced from PubChem (CID 118712840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).