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

C21H19BrN2O5S — CID 3718830

IUPAC1-(5-bromothiophen-2-yl)-3-(hydroxymethyl)-4,6-dioxo-5-(3-phenylprop-2-enyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESO=C1C2C(c3ccc(Br)s3)NC(CO)(C(=O)O)C2C(=O)N1CC=Cc1ccccc1
InChIInChI=1S/C21H19BrN2O5S/c22-14-9-8-13(30-14)17-15-16(21(11-25,23-17)20(28)29)19(27)24(18(15)26)10-4-7-12-5-2-1-3-6-12/h1-9,15-17,23,25H,10-11H2,(H,28,29)
InChIKeyICJIRAYRKPQAMT-UHFFFAOYSA-N
MW491.36 g/mol
LogP2.29
Rot. Bonds6

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

1-(5-bromothiophen-2-yl)-3-(hydroxymethyl)-4,6-dioxo-5-(3-phenylprop-2-enyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3718830) has the molecular formula C21H19BrN2O5S and a molecular weight of 491.36 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-3-(hydroxymethyl)-4,6-dioxo-5-(3-phenylprop-2-enyl)-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-(3-phenylprop-2-enyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3718830
Molecular FormulaC21H19BrN2O5S
Molecular Weight491.36 g/mol
Exact Mass490.02
IUPAC Name1-(5-bromothiophen-2-yl)-3-(hydroxymethyl)-4,6-dioxo-5-(3-phenylprop-2-enyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESO=C1C2C(c3ccc(Br)s3)NC(CO)(C(=O)O)C2C(=O)N1CC=Cc1ccccc1
InChIInChI=1S/C21H19BrN2O5S/c22-14-9-8-13(30-14)17-15-16(21(11-25,23-17)20(28)29)19(27)24(18(15)26)10-4-7-12-5-2-1-3-6-12/h1-9,15-17,23,25H,10-11H2,(H,28,29)
InChIKeyICJIRAYRKPQAMT-UHFFFAOYSA-N
XLogP2.29
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.36
LogP ≤ 52.29
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-(3-phenylprop-2-enyl)-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-(3-phenylprop-2-enyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3718830) is 1-(5-bromothiophen-2-yl)-3-(hydroxymethyl)-4,6-dioxo-5-(3-phenylprop-2-enyl)-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-(3-phenylprop-2-enyl)-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-(3-phenylprop-2-enyl)-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)N1CC=Cc1ccccc1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-3-(hydroxymethyl)-4,6-dioxo-5-(3-phenylprop-2-enyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is ICJIRAYRKPQAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O5S/c22-14-9-8-13(30-14)17-15-16(21(11-25,23-17)20(28)29)19(27)24(18(15)26)10-4-7-12-5-2-1-3-6-12/h1-9,15-17,23,25H,10-11H2,(H,28,29).
What are the key properties of 1-(5-bromothiophen-2-yl)-3-(hydroxymethyl)-4,6-dioxo-5-(3-phenylprop-2-enyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
1-(5-bromothiophen-2-yl)-3-(hydroxymethyl)-4,6-dioxo-5-(3-phenylprop-2-enyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 491.36 g/mol, XLogP of 2.29, 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-(3-phenylprop-2-enyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3718830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).