2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethyl 4-propan-2-ylsulfanylbenzoate

C19H18N2O4S — CID 166232666

IUPAC2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethyl 4-propan-2-ylsulfanylbenzoate
SMILESCC(C)Sc1ccc(C(=O)OCCN2C(=O)c3ccncc3C2=O)cc1
InChIInChI=1S/C19H18N2O4S/c1-12(2)26-14-5-3-13(4-6-14)19(24)25-10-9-21-17(22)15-7-8-20-11-16(15)18(21)23/h3-8,11-12H,9-10H2,1-2H3
InChIKeyZUDALIYBDGYWJD-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.04
Rot. Bonds6

About 2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethyl 4-propan-2-ylsulfanylbenzoate

2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethyl 4-propan-2-ylsulfanylbenzoate (PubChem CID 166232666) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is 2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethyl 4-propan-2-ylsulfanylbenzoate.

Molecular Properties

Compound Name2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethyl 4-propan-2-ylsulfanylbenzoate
PubChem CID166232666
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Name2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethyl 4-propan-2-ylsulfanylbenzoate
SMILESCC(C)Sc1ccc(C(=O)OCCN2C(=O)c3ccncc3C2=O)cc1
InChIInChI=1S/C19H18N2O4S/c1-12(2)26-14-5-3-13(4-6-14)19(24)25-10-9-21-17(22)15-7-8-20-11-16(15)18(21)23/h3-8,11-12H,9-10H2,1-2H3
InChIKeyZUDALIYBDGYWJD-UHFFFAOYSA-N
XLogP3.04
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 99812861
2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethyl 3-methoxy-4-phenylmethoxybenzoate
CID 166232659
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2-methylpropoxy)benzoate
CID 2680543
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 2598527
2-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]-3-methylbutanoic acid
CID 65222254
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(difluoromethoxy)benzoate
CID 2629528
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275061
2-(1,3-dioxoisoindol-2-yl)ethyl 4-propoxybenzoate
CID 7211840
2-(2-chloroethyl)pyrrolo[3,4-c]pyridine-1,3-dione
CID 71670235
2-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]butanoic acid
CID 65222157
2-[2-(2-methoxyethylamino)ethyl]pyrrolo[3,4-c]pyridine-1,3-dione
CID 83030500
4-(1,3-dioxoisoindol-2-yl)butyl 1-methylpyrazole-4-carboxylate
CID 16575759

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethyl 4-propan-2-ylsulfanylbenzoate?
The IUPAC name of 2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethyl 4-propan-2-ylsulfanylbenzoate (CID 166232666) is 2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethyl 4-propan-2-ylsulfanylbenzoate.
What is the SMILES notation for 2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethyl 4-propan-2-ylsulfanylbenzoate?
The canonical SMILES for 2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethyl 4-propan-2-ylsulfanylbenzoate is CC(C)Sc1ccc(C(=O)OCCN2C(=O)c3ccncc3C2=O)cc1.
What is the InChIKey of 2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethyl 4-propan-2-ylsulfanylbenzoate?
The InChIKey is ZUDALIYBDGYWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-12(2)26-14-5-3-13(4-6-14)19(24)25-10-9-21-17(22)15-7-8-20-11-16(15)18(21)23/h3-8,11-12H,9-10H2,1-2H3.
What are the key properties of 2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethyl 4-propan-2-ylsulfanylbenzoate?
2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethyl 4-propan-2-ylsulfanylbenzoate has a molecular weight of 370.43 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethyl 4-propan-2-ylsulfanylbenzoate is sourced from PubChem (CID 166232666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).