1-(5-bromothiophen-2-yl)-3-(hydroxymethyl)-4,6-dioxo-5-(2-phenylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C20H19BrN2O5S — CID 3718829

IUPAC1-(5-bromothiophen-2-yl)-3-(hydroxymethyl)-4,6-dioxo-5-(2-phenylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESO=C1C2C(c3ccc(Br)s3)NC(CO)(C(=O)O)C2C(=O)N1CCc1ccccc1
InChIInChI=1S/C20H19BrN2O5S/c21-13-7-6-12(29-13)16-14-15(20(10-24,22-16)19(27)28)18(26)23(17(14)25)9-8-11-4-2-1-3-5-11/h1-7,14-16,22,24H,8-10H2,(H,27,28)
InChIKeyJSRFBJPRQAMWOJ-UHFFFAOYSA-N
MW479.35 g/mol
LogP1.81
Rot. Bonds6

About 1-(5-bromothiophen-2-yl)-3-(hydroxymethyl)-4,6-dioxo-5-(2-phenylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

1-(5-bromothiophen-2-yl)-3-(hydroxymethyl)-4,6-dioxo-5-(2-phenylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3718829) has the molecular formula C20H19BrN2O5S and a molecular weight of 479.35 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-3-(hydroxymethyl)-4,6-dioxo-5-(2-phenylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-3-(hydroxymethyl)-4,6-dioxo-5-(2-phenylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3718829
Molecular FormulaC20H19BrN2O5S
Molecular Weight479.35 g/mol
Exact Mass478.02
IUPAC Name1-(5-bromothiophen-2-yl)-3-(hydroxymethyl)-4,6-dioxo-5-(2-phenylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESO=C1C2C(c3ccc(Br)s3)NC(CO)(C(=O)O)C2C(=O)N1CCc1ccccc1
InChIInChI=1S/C20H19BrN2O5S/c21-13-7-6-12(29-13)16-14-15(20(10-24,22-16)19(27)28)18(26)23(17(14)25)9-8-11-4-2-1-3-5-11/h1-7,14-16,22,24H,8-10H2,(H,27,28)
InChIKeyJSRFBJPRQAMWOJ-UHFFFAOYSA-N
XLogP1.81
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.35
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-3-(hydroxymethyl)-4,6-dioxo-5-(2-phenylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 1-(5-bromothiophen-2-yl)-3-(hydroxymethyl)-4,6-dioxo-5-(2-phenylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3718829) is 1-(5-bromothiophen-2-yl)-3-(hydroxymethyl)-4,6-dioxo-5-(2-phenylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-3-(hydroxymethyl)-4,6-dioxo-5-(2-phenylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-3-(hydroxymethyl)-4,6-dioxo-5-(2-phenylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is O=C1C2C(c3ccc(Br)s3)NC(CO)(C(=O)O)C2C(=O)N1CCc1ccccc1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-3-(hydroxymethyl)-4,6-dioxo-5-(2-phenylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is JSRFBJPRQAMWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O5S/c21-13-7-6-12(29-13)16-14-15(20(10-24,22-16)19(27)28)18(26)23(17(14)25)9-8-11-4-2-1-3-5-11/h1-7,14-16,22,24H,8-10H2,(H,27,28).
What are the key properties of 1-(5-bromothiophen-2-yl)-3-(hydroxymethyl)-4,6-dioxo-5-(2-phenylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
1-(5-bromothiophen-2-yl)-3-(hydroxymethyl)-4,6-dioxo-5-(2-phenylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 479.35 g/mol, XLogP of 1.81, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-3-(hydroxymethyl)-4,6-dioxo-5-(2-phenylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3718829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).