N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]thiophene-3-carboxamide

C14H11N3O3S — CID 121022919

IUPACN-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]thiophene-3-carboxamide
SMILESO=C(NCCN1C(=O)c2cccnc2C1=O)c1ccsc1
InChIInChI=1S/C14H11N3O3S/c18-12(9-3-7-21-8-9)16-5-6-17-13(19)10-2-1-4-15-11(10)14(17)20/h1-4,7-8H,5-6H2,(H,16,18)
InChIKeyMQPIDICVYKRIRB-UHFFFAOYSA-N
MW301.33 g/mol
LogP1.17
Rot. Bonds4

About N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]thiophene-3-carboxamide

N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]thiophene-3-carboxamide (PubChem CID 121022919) has the molecular formula C14H11N3O3S and a molecular weight of 301.33 g/mol. Its IUPAC name is N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]thiophene-3-carboxamide
PubChem CID121022919
Molecular FormulaC14H11N3O3S
Molecular Weight301.33 g/mol
Exact Mass301.05
IUPAC NameN-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]thiophene-3-carboxamide
SMILESO=C(NCCN1C(=O)c2cccnc2C1=O)c1ccsc1
InChIInChI=1S/C14H11N3O3S/c18-12(9-3-7-21-8-9)16-5-6-17-13(19)10-2-1-4-15-11(10)14(17)20/h1-4,7-8H,5-6H2,(H,16,18)
InChIKeyMQPIDICVYKRIRB-UHFFFAOYSA-N
XLogP1.17
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3,4,5-trimethoxybenzamide
CID 113082138
N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]acetamide
CID 113082105
N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-2,6-dimethoxybenzamide
CID 113082133
N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-1,2-oxazole-5-carboxamide
CID 119105684
1-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-phenylurea
CID 113082169
N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-thiophen-2-ylprop-2-enamide
CID 171130671
phenyl N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]carbamate
CID 121022932
N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3,3-diphenylpropanamide
CID 113082139
N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-phenylpropanamide
CID 113082146
N-[2-(thiophene-3-carbonylamino)ethyl]thiophene-3-carboxamide
CID 101004058
6-(3-hydroxypropyl)pyrrolo[3,4-b]pyridine-5,7-dione
CID 61206961
6-(hydroxymethyl)pyrrolo[3,4-b]pyridine-5,7-dione
CID 2133484

Frequently Asked Questions

What is the IUPAC name of N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]thiophene-3-carboxamide?
The IUPAC name of N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]thiophene-3-carboxamide (CID 121022919) is N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]thiophene-3-carboxamide?
The canonical SMILES for N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]thiophene-3-carboxamide is O=C(NCCN1C(=O)c2cccnc2C1=O)c1ccsc1.
What is the InChIKey of N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]thiophene-3-carboxamide?
The InChIKey is MQPIDICVYKRIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3S/c18-12(9-3-7-21-8-9)16-5-6-17-13(19)10-2-1-4-15-11(10)14(17)20/h1-4,7-8H,5-6H2,(H,16,18).
What are the key properties of N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]thiophene-3-carboxamide?
N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]thiophene-3-carboxamide has a molecular weight of 301.33 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]thiophene-3-carboxamide is sourced from PubChem (CID 121022919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).