methyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-ethylsulfonyl-2-methoxybenzoate

C18H17N3O8S — CID 169331357

IUPACmethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-ethylsulfonyl-2-methoxybenzoate
SMILESCCS(=O)(=O)c1cc(C(=O)OC)c(OC)cc1-n1c(N)c2c(cc1=O)C(=O)NC2=O
InChIInChI=1S/C18H17N3O8S/c1-4-30(26,27)12-5-8(18(25)29-3)11(28-2)7-10(12)21-13(22)6-9-14(15(21)19)17(24)20-16(9)23/h5-7H,4,19H2,1-3H3,(H,20,23,24)
InChIKeyOVRAIALDTYRQKZ-UHFFFAOYSA-N
MW435.41 g/mol
LogP-0.11
Rot. Bonds5

About methyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-ethylsulfonyl-2-methoxybenzoate

methyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-ethylsulfonyl-2-methoxybenzoate (PubChem CID 169331357) has the molecular formula C18H17N3O8S and a molecular weight of 435.41 g/mol. Its IUPAC name is methyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-ethylsulfonyl-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-ethylsulfonyl-2-methoxybenzoate
PubChem CID169331357
Molecular FormulaC18H17N3O8S
Molecular Weight435.41 g/mol
Exact Mass435.07
IUPAC Namemethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-ethylsulfonyl-2-methoxybenzoate
SMILESCCS(=O)(=O)c1cc(C(=O)OC)c(OC)cc1-n1c(N)c2c(cc1=O)C(=O)NC2=O
InChIInChI=1S/C18H17N3O8S/c1-4-30(26,27)12-5-8(18(25)29-3)11(28-2)7-10(12)21-13(22)6-9-14(15(21)19)17(24)20-16(9)23/h5-7H,4,19H2,1-3H3,(H,20,23,24)
InChIKeyOVRAIALDTYRQKZ-UHFFFAOYSA-N
XLogP-0.11
TPSA163.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-ethylsulfonyl-2-methoxybenzoic acid
CID 169327113
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4,5-dimethoxybenzamide
CID 169330065
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methoxycarbonylbenzoic acid
CID 169331411
methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-iodobenzoate
CID 169330662
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methoxybenzenesulfonic acid
CID 169331490
4-amino-5-(4,5-dimethoxy-2-sulfanylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329567
4-amino-5-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327474
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methoxybenzoic acid
CID 169326983
5-(4-acetyl-2-methoxyphenyl)-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328364
methyl 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dibromobenzoate
CID 169331225
4-amino-5-(4-chloro-2-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327356
methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-6-fluoro-2-methylbenzoate
CID 169330767

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-ethylsulfonyl-2-methoxybenzoate?
The IUPAC name of methyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-ethylsulfonyl-2-methoxybenzoate (CID 169331357) is methyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-ethylsulfonyl-2-methoxybenzoate.
What is the SMILES notation for methyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-ethylsulfonyl-2-methoxybenzoate?
The canonical SMILES for methyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-ethylsulfonyl-2-methoxybenzoate is CCS(=O)(=O)c1cc(C(=O)OC)c(OC)cc1-n1c(N)c2c(cc1=O)C(=O)NC2=O.
What is the InChIKey of methyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-ethylsulfonyl-2-methoxybenzoate?
The InChIKey is OVRAIALDTYRQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O8S/c1-4-30(26,27)12-5-8(18(25)29-3)11(28-2)7-10(12)21-13(22)6-9-14(15(21)19)17(24)20-16(9)23/h5-7H,4,19H2,1-3H3,(H,20,23,24).
What are the key properties of methyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-ethylsulfonyl-2-methoxybenzoate?
methyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-ethylsulfonyl-2-methoxybenzoate has a molecular weight of 435.41 g/mol, XLogP of -0.11, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-ethylsulfonyl-2-methoxybenzoate is sourced from PubChem (CID 169331357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).