1-[(1S)-1-phenylethyl]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine

C22H18N4O2S2 — CID 2035831

IUPAC1-[(1S)-1-phenylethyl]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine
SMILESC[C@@H](c1ccccc1)n1c(N)c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21
InChIInChI=1S/C22H18N4O2S2/c1-14(15-8-3-2-4-9-15)26-21(23)20(30(27,28)18-12-7-13-29-18)19-22(26)25-17-11-6-5-10-16(17)24-19/h2-14H,23H2,1H3/t14-/m0/s1
InChIKeyMPSWTRHJCGBBMX-AWEZNQCLSA-N
MW434.55 g/mol
LogP4.67
Rot. Bonds4

About 1-[(1S)-1-phenylethyl]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine

1-[(1S)-1-phenylethyl]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine (PubChem CID 2035831) has the molecular formula C22H18N4O2S2 and a molecular weight of 434.55 g/mol. Its IUPAC name is 1-[(1S)-1-phenylethyl]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine.

Molecular Properties

Compound Name1-[(1S)-1-phenylethyl]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine
PubChem CID2035831
Molecular FormulaC22H18N4O2S2
Molecular Weight434.55 g/mol
Exact Mass434.09
IUPAC Name1-[(1S)-1-phenylethyl]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine
SMILESC[C@@H](c1ccccc1)n1c(N)c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21
InChIInChI=1S/C22H18N4O2S2/c1-14(15-8-3-2-4-9-15)26-21(23)20(30(27,28)18-12-7-13-29-18)19-22(26)25-17-11-6-5-10-16(17)24-19/h2-14H,23H2,1H3/t14-/m0/s1
InChIKeyMPSWTRHJCGBBMX-AWEZNQCLSA-N
XLogP4.67
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.55
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-phenylethyl]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine?
The IUPAC name of 1-[(1S)-1-phenylethyl]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine (CID 2035831) is 1-[(1S)-1-phenylethyl]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine.
What is the SMILES notation for 1-[(1S)-1-phenylethyl]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine?
The canonical SMILES for 1-[(1S)-1-phenylethyl]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine is C[C@@H](c1ccccc1)n1c(N)c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21.
What is the InChIKey of 1-[(1S)-1-phenylethyl]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine?
The InChIKey is MPSWTRHJCGBBMX-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H18N4O2S2/c1-14(15-8-3-2-4-9-15)26-21(23)20(30(27,28)18-12-7-13-29-18)19-22(26)25-17-11-6-5-10-16(17)24-19/h2-14H,23H2,1H3/t14-/m0/s1.
What are the key properties of 1-[(1S)-1-phenylethyl]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine?
1-[(1S)-1-phenylethyl]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine has a molecular weight of 434.55 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-phenylethyl]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine is sourced from PubChem (CID 2035831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).