1-[2-(3,4-dimethoxyphenyl)ethyl]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine

C24H22N4O4S2 — CID 663899

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine
SMILESCOc1ccc(CCn2c(N)c(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)cc1OC
InChIInChI=1S/C24H22N4O4S2/c1-31-18-10-9-15(14-19(18)32-2)11-12-28-23(25)22(34(29,30)20-8-5-13-33-20)21-24(28)27-17-7-4-3-6-16(17)26-21/h3-10,13-14H,11-12,25H2,1-2H3
InChIKeyOMRYTUBAUUTFCZ-UHFFFAOYSA-N
MW494.60 g/mol
LogP4.32
Rot. Bonds7

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine (PubChem CID 663899) has the molecular formula C24H22N4O4S2 and a molecular weight of 494.60 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine
PubChem CID663899
Molecular FormulaC24H22N4O4S2
Molecular Weight494.60 g/mol
Exact Mass494.11
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine
SMILESCOc1ccc(CCn2c(N)c(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)cc1OC
InChIInChI=1S/C24H22N4O4S2/c1-31-18-10-9-15(14-19(18)32-2)11-12-28-23(25)22(34(29,30)20-8-5-13-33-20)21-24(28)27-17-7-4-3-6-16(17)26-21/h3-10,13-14H,11-12,25H2,1-2H3
InChIKeyOMRYTUBAUUTFCZ-UHFFFAOYSA-N
XLogP4.32
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine (CID 663899) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine is COc1ccc(CCn2c(N)c(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine?
The InChIKey is OMRYTUBAUUTFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S2/c1-31-18-10-9-15(14-19(18)32-2)11-12-28-23(25)22(34(29,30)20-8-5-13-33-20)21-24(28)27-17-7-4-3-6-16(17)26-21/h3-10,13-14H,11-12,25H2,1-2H3.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine has a molecular weight of 494.60 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine is sourced from PubChem (CID 663899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).