4-amino-5-(4,5-dimethoxy-2-sulfanylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione

C15H13N3O5S — CID 169329567

IUPAC4-amino-5-(4,5-dimethoxy-2-sulfanylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCOc1cc(S)c(-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1OC
InChIInChI=1S/C15H13N3O5S/c1-22-8-4-7(10(24)5-9(8)23-2)18-11(19)3-6-12(13(18)16)15(21)17-14(6)20/h3-5,24H,16H2,1-2H3,(H,17,20,21)
InChIKeyPLYOJKLZMVUCCH-UHFFFAOYSA-N
MW347.35 g/mol
LogP0.61
Rot. Bonds3

About 4-amino-5-(4,5-dimethoxy-2-sulfanylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-(4,5-dimethoxy-2-sulfanylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169329567) has the molecular formula C15H13N3O5S and a molecular weight of 347.35 g/mol. Its IUPAC name is 4-amino-5-(4,5-dimethoxy-2-sulfanylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-(4,5-dimethoxy-2-sulfanylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169329567
Molecular FormulaC15H13N3O5S
Molecular Weight347.35 g/mol
Exact Mass347.06
IUPAC Name4-amino-5-(4,5-dimethoxy-2-sulfanylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCOc1cc(S)c(-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1OC
InChIInChI=1S/C15H13N3O5S/c1-22-8-4-7(10(24)5-9(8)23-2)18-11(19)3-6-12(13(18)16)15(21)17-14(6)20/h3-5,24H,16H2,1-2H3,(H,17,20,21)
InChIKeyPLYOJKLZMVUCCH-UHFFFAOYSA-N
XLogP0.61
TPSA112.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4,5-dimethoxybenzamide
CID 169330065
4-amino-5-(2-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326722
4-amino-5-(4-chloro-2-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327356
5-[2-(1-adamantyl)-4,5-dimethoxyphenyl]-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329827
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-bromo-4-methoxybenzonitrile
CID 169330728
4-amino-5-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327474
5-(4-acetyl-2-methoxyphenyl)-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328364
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methoxybenzenesulfonic acid
CID 169331490
4-amino-5-(8-methoxy-2-methylquinolin-5-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327501
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-ethylsulfonyl-2-methoxybenzoic acid
CID 169327113
4-amino-5-[2-(difluoromethoxy)-5-methoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329987
methyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-ethylsulfonyl-2-methoxybenzoate
CID 169331357

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(4,5-dimethoxy-2-sulfanylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-(4,5-dimethoxy-2-sulfanylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169329567) is 4-amino-5-(4,5-dimethoxy-2-sulfanylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-(4,5-dimethoxy-2-sulfanylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-(4,5-dimethoxy-2-sulfanylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione is COc1cc(S)c(-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1OC.
What is the InChIKey of 4-amino-5-(4,5-dimethoxy-2-sulfanylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is PLYOJKLZMVUCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O5S/c1-22-8-4-7(10(24)5-9(8)23-2)18-11(19)3-6-12(13(18)16)15(21)17-14(6)20/h3-5,24H,16H2,1-2H3,(H,17,20,21).
What are the key properties of 4-amino-5-(4,5-dimethoxy-2-sulfanylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-(4,5-dimethoxy-2-sulfanylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 347.35 g/mol, XLogP of 0.61, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(4,5-dimethoxy-2-sulfanylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169329567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).