4-amino-5-[2-(1-thiophen-2-ylethylamino)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

C19H16N4O3S — CID 169330957

IUPAC4-amino-5-[2-(1-thiophen-2-ylethylamino)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCC(Nc1ccccc1-n1c(N)c2c(cc1=O)C(=O)NC2=O)c1cccs1
InChIInChI=1S/C19H16N4O3S/c1-10(14-7-4-8-27-14)21-12-5-2-3-6-13(12)23-15(24)9-11-16(17(23)20)19(26)22-18(11)25/h2-10,21H,20H2,1H3,(H,22,25,26)
InChIKeyDXWOCYAHDWECAJ-UHFFFAOYSA-N
MW380.43 g/mol
LogP2.54
Rot. Bonds4

About 4-amino-5-[2-(1-thiophen-2-ylethylamino)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-[2-(1-thiophen-2-ylethylamino)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169330957) has the molecular formula C19H16N4O3S and a molecular weight of 380.43 g/mol. Its IUPAC name is 4-amino-5-[2-(1-thiophen-2-ylethylamino)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[2-(1-thiophen-2-ylethylamino)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169330957
Molecular FormulaC19H16N4O3S
Molecular Weight380.43 g/mol
Exact Mass380.09
IUPAC Name4-amino-5-[2-(1-thiophen-2-ylethylamino)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCC(Nc1ccccc1-n1c(N)c2c(cc1=O)C(=O)NC2=O)c1cccs1
InChIInChI=1S/C19H16N4O3S/c1-10(14-7-4-8-27-14)21-12-5-2-3-6-13(12)23-15(24)9-11-16(17(23)20)19(26)22-18(11)25/h2-10,21H,20H2,1H3,(H,22,25,26)
InChIKeyDXWOCYAHDWECAJ-UHFFFAOYSA-N
XLogP2.54
TPSA106.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-N-(1-thiophen-2-ylethyl)benzene-1,2-diamine
CID 43534396
4-amino-5-[2-(methylamino)-5-nitrophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327050
4-amino-5-[2-(benzylamino)-5-bromophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331073
5-bromo-6-(1-thiophen-2-ylethylamino)-1,3-dihydrobenzimidazol-2-one
CID 43741369
4-amino-5-(4-bromo-3-fluoro-2-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327535
2-tert-butyl-N-(1-thiophen-2-ylethyl)aniline
CID 43682936
2-methyl-1-N-(1-thiophen-2-ylethyl)benzene-1,4-diamine
CID 43534379
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methoxycarbonylbenzoic acid
CID 169331411
N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methylphenyl]propanamide
CID 169327795
5-[5-(1-adamantyl)-2-methylphenyl]-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330653
4-amino-5-(4-tert-butyl-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326823
5-[(2-methyl-1-thiophen-2-ylpropyl)amino]isoindole-1,3-dione
CID 43766284

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[2-(1-thiophen-2-ylethylamino)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[2-(1-thiophen-2-ylethylamino)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169330957) is 4-amino-5-[2-(1-thiophen-2-ylethylamino)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[2-(1-thiophen-2-ylethylamino)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[2-(1-thiophen-2-ylethylamino)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is CC(Nc1ccccc1-n1c(N)c2c(cc1=O)C(=O)NC2=O)c1cccs1.
What is the InChIKey of 4-amino-5-[2-(1-thiophen-2-ylethylamino)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is DXWOCYAHDWECAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3S/c1-10(14-7-4-8-27-14)21-12-5-2-3-6-13(12)23-15(24)9-11-16(17(23)20)19(26)22-18(11)25/h2-10,21H,20H2,1H3,(H,22,25,26).
What are the key properties of 4-amino-5-[2-(1-thiophen-2-ylethylamino)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[2-(1-thiophen-2-ylethylamino)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 380.43 g/mol, XLogP of 2.54, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[2-(1-thiophen-2-ylethylamino)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169330957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).