2-[2-[2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethylamino]-2-oxoethyl]sulfanyl-N-methylacetamide

C14H16N4O4S — CID 166506358

IUPAC2-[2-[2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethylamino]-2-oxoethyl]sulfanyl-N-methylacetamide
SMILESCNC(=O)CSCC(=O)NCCN1C(=O)c2ccncc2C1=O
InChIInChI=1S/C14H16N4O4S/c1-15-11(19)7-23-8-12(20)17-4-5-18-13(21)9-2-3-16-6-10(9)14(18)22/h2-3,6H,4-5,7-8H2,1H3,(H,15,19)(H,17,20)
InChIKeySUXYECQLKOAUIV-UHFFFAOYSA-N
MW336.37 g/mol
LogP-0.73
Rot. Bonds7

About 2-[2-[2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethylamino]-2-oxoethyl]sulfanyl-N-methylacetamide

2-[2-[2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethylamino]-2-oxoethyl]sulfanyl-N-methylacetamide (PubChem CID 166506358) has the molecular formula C14H16N4O4S and a molecular weight of 336.37 g/mol. Its IUPAC name is 2-[2-[2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethylamino]-2-oxoethyl]sulfanyl-N-methylacetamide.

Molecular Properties

Compound Name2-[2-[2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethylamino]-2-oxoethyl]sulfanyl-N-methylacetamide
PubChem CID166506358
Molecular FormulaC14H16N4O4S
Molecular Weight336.37 g/mol
Exact Mass336.09
IUPAC Name2-[2-[2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethylamino]-2-oxoethyl]sulfanyl-N-methylacetamide
SMILESCNC(=O)CSCC(=O)NCCN1C(=O)c2ccncc2C1=O
InChIInChI=1S/C14H16N4O4S/c1-15-11(19)7-23-8-12(20)17-4-5-18-13(21)9-2-3-16-6-10(9)14(18)22/h2-3,6H,4-5,7-8H2,1H3,(H,15,19)(H,17,20)
InChIKeySUXYECQLKOAUIV-UHFFFAOYSA-N
XLogP-0.73
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-(2-oxopropylsulfanyl)acetamide
CID 153346651
2-[2-(2-methoxyethylamino)ethyl]pyrrolo[3,4-c]pyridine-1,3-dione
CID 83030500
2-(2-chloroethyl)pyrrolo[3,4-c]pyridine-1,3-dione
CID 71670235
2-[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl]sulfanyl-N-methylacetamide
CID 166506369
2-(3-iodopropyl)pyrrolo[3,4-c]pyridine-1,3-dione
CID 66584998
3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 71754941
2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanyl-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]acetamide
CID 139516916
3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide
CID 71754627
2-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]-3-methylbutanoic acid
CID 65222254
2-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]butanoic acid
CID 65222157
N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]acetamide
CID 113082105
2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyrrolo[3,4-c]pyridine-1,3-dione
CID 106246373

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethylamino]-2-oxoethyl]sulfanyl-N-methylacetamide?
The IUPAC name of 2-[2-[2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethylamino]-2-oxoethyl]sulfanyl-N-methylacetamide (CID 166506358) is 2-[2-[2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethylamino]-2-oxoethyl]sulfanyl-N-methylacetamide.
What is the SMILES notation for 2-[2-[2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethylamino]-2-oxoethyl]sulfanyl-N-methylacetamide?
The canonical SMILES for 2-[2-[2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethylamino]-2-oxoethyl]sulfanyl-N-methylacetamide is CNC(=O)CSCC(=O)NCCN1C(=O)c2ccncc2C1=O.
What is the InChIKey of 2-[2-[2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethylamino]-2-oxoethyl]sulfanyl-N-methylacetamide?
The InChIKey is SUXYECQLKOAUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4S/c1-15-11(19)7-23-8-12(20)17-4-5-18-13(21)9-2-3-16-6-10(9)14(18)22/h2-3,6H,4-5,7-8H2,1H3,(H,15,19)(H,17,20).
What are the key properties of 2-[2-[2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethylamino]-2-oxoethyl]sulfanyl-N-methylacetamide?
2-[2-[2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethylamino]-2-oxoethyl]sulfanyl-N-methylacetamide has a molecular weight of 336.37 g/mol, XLogP of -0.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethylamino]-2-oxoethyl]sulfanyl-N-methylacetamide is sourced from PubChem (CID 166506358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).