1-[(Z)-(3-methylphenyl)methylideneamino]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine

C22H17N5O2S2 — CID 6224562

IUPAC1-[(Z)-(3-methylphenyl)methylideneamino]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine
SMILESCc1cccc(/C=N\n2c(N)c(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)c1
InChIInChI=1S/C22H17N5O2S2/c1-14-6-4-7-15(12-14)13-24-27-21(23)20(31(28,29)18-10-5-11-30-18)19-22(27)26-17-9-3-2-8-16(17)25-19/h2-13H,23H2,1H3/b24-13-
InChIKeyYCHHCWHNSYZSLX-CFRMEGHHSA-N
MW447.55 g/mol
LogP4.25
Rot. Bonds4

About 1-[(Z)-(3-methylphenyl)methylideneamino]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine

1-[(Z)-(3-methylphenyl)methylideneamino]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine (PubChem CID 6224562) has the molecular formula C22H17N5O2S2 and a molecular weight of 447.55 g/mol. Its IUPAC name is 1-[(Z)-(3-methylphenyl)methylideneamino]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine.

Molecular Properties

Compound Name1-[(Z)-(3-methylphenyl)methylideneamino]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine
PubChem CID6224562
Molecular FormulaC22H17N5O2S2
Molecular Weight447.55 g/mol
Exact Mass447.08
IUPAC Name1-[(Z)-(3-methylphenyl)methylideneamino]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine
SMILESCc1cccc(/C=N\n2c(N)c(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)c1
InChIInChI=1S/C22H17N5O2S2/c1-14-6-4-7-15(12-14)13-24-27-21(23)20(31(28,29)18-10-5-11-30-18)19-22(27)26-17-9-3-2-8-16(17)25-19/h2-13H,23H2,1H3/b24-13-
InChIKeyYCHHCWHNSYZSLX-CFRMEGHHSA-N
XLogP4.25
TPSA103.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(3-methylphenyl)methylideneamino]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine?
The IUPAC name of 1-[(Z)-(3-methylphenyl)methylideneamino]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine (CID 6224562) is 1-[(Z)-(3-methylphenyl)methylideneamino]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine.
What is the SMILES notation for 1-[(Z)-(3-methylphenyl)methylideneamino]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine?
The canonical SMILES for 1-[(Z)-(3-methylphenyl)methylideneamino]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine is Cc1cccc(/C=N\n2c(N)c(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)c1.
What is the InChIKey of 1-[(Z)-(3-methylphenyl)methylideneamino]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine?
The InChIKey is YCHHCWHNSYZSLX-CFRMEGHHSA-N. The full InChI is InChI=1S/C22H17N5O2S2/c1-14-6-4-7-15(12-14)13-24-27-21(23)20(31(28,29)18-10-5-11-30-18)19-22(27)26-17-9-3-2-8-16(17)25-19/h2-13H,23H2,1H3/b24-13-.
What are the key properties of 1-[(Z)-(3-methylphenyl)methylideneamino]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine?
1-[(Z)-(3-methylphenyl)methylideneamino]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine has a molecular weight of 447.55 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(3-methylphenyl)methylideneamino]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine is sourced from PubChem (CID 6224562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).