3-benzyl-1-(5-chlorothiophen-2-yl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C24H18ClN3O6S — CID 3720130

IUPAC3-benzyl-1-(5-chlorothiophen-2-yl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESO=C1C2C(c3ccc(Cl)s3)NC(Cc3ccccc3)(C(=O)O)C2C(=O)N1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H18ClN3O6S/c25-17-10-9-16(35-17)20-18-19(24(26-20,23(31)32)12-13-5-2-1-3-6-13)22(30)27(21(18)29)14-7-4-8-15(11-14)28(33)34/h1-11,18-20,26H,12H2,(H,31,32)
InChIKeyUQLYNGVPVJXSSL-UHFFFAOYSA-N
MW511.94 g/mol
LogP3.83
Rot. Bonds6

About 3-benzyl-1-(5-chlorothiophen-2-yl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

3-benzyl-1-(5-chlorothiophen-2-yl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3720130) has the molecular formula C24H18ClN3O6S and a molecular weight of 511.94 g/mol. Its IUPAC name is 3-benzyl-1-(5-chlorothiophen-2-yl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name3-benzyl-1-(5-chlorothiophen-2-yl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3720130
Molecular FormulaC24H18ClN3O6S
Molecular Weight511.94 g/mol
Exact Mass511.06
IUPAC Name3-benzyl-1-(5-chlorothiophen-2-yl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESO=C1C2C(c3ccc(Cl)s3)NC(Cc3ccccc3)(C(=O)O)C2C(=O)N1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H18ClN3O6S/c25-17-10-9-16(35-17)20-18-19(24(26-20,23(31)32)12-13-5-2-1-3-6-13)22(30)27(21(18)29)14-7-4-8-15(11-14)28(33)34/h1-11,18-20,26H,12H2,(H,31,32)
InChIKeyUQLYNGVPVJXSSL-UHFFFAOYSA-N
XLogP3.83
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.94
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-(5-chlorothiophen-2-yl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 3-benzyl-1-(5-chlorothiophen-2-yl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3720130) is 3-benzyl-1-(5-chlorothiophen-2-yl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 3-benzyl-1-(5-chlorothiophen-2-yl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 3-benzyl-1-(5-chlorothiophen-2-yl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is O=C1C2C(c3ccc(Cl)s3)NC(Cc3ccccc3)(C(=O)O)C2C(=O)N1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-benzyl-1-(5-chlorothiophen-2-yl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is UQLYNGVPVJXSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3O6S/c25-17-10-9-16(35-17)20-18-19(24(26-20,23(31)32)12-13-5-2-1-3-6-13)22(30)27(21(18)29)14-7-4-8-15(11-14)28(33)34/h1-11,18-20,26H,12H2,(H,31,32).
What are the key properties of 3-benzyl-1-(5-chlorothiophen-2-yl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
3-benzyl-1-(5-chlorothiophen-2-yl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 511.94 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-(5-chlorothiophen-2-yl)-5-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3720130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).