N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide

C22H16BrN3O5S — CID 23774484

IUPACN-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide
SMILESO=C1CC(N(Cc2cccs2)C(=O)c2cccc([N+](=O)[O-])c2)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C22H16BrN3O5S/c23-15-6-8-16(9-7-15)25-20(27)12-19(22(25)29)24(13-18-5-2-10-32-18)21(28)14-3-1-4-17(11-14)26(30)31/h1-11,19H,12-13H2
InChIKeySQKBRLCJEOWYNE-UHFFFAOYSA-N
MW514.36 g/mol
LogP4.39
Rot. Bonds6

About N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide

N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide (PubChem CID 23774484) has the molecular formula C22H16BrN3O5S and a molecular weight of 514.36 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide
PubChem CID23774484
Molecular FormulaC22H16BrN3O5S
Molecular Weight514.36 g/mol
Exact Mass513.00
IUPAC NameN-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide
SMILESO=C1CC(N(Cc2cccs2)C(=O)c2cccc([N+](=O)[O-])c2)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C22H16BrN3O5S/c23-15-6-8-16(9-7-15)25-20(27)12-19(22(25)29)24(13-18-5-2-10-32-18)21(28)14-3-1-4-17(11-14)26(30)31/h1-11,19H,12-13H2
InChIKeySQKBRLCJEOWYNE-UHFFFAOYSA-N
XLogP4.39
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.36
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide?
The IUPAC name of N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide (CID 23774484) is N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide.
What is the SMILES notation for N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide?
The canonical SMILES for N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide is O=C1CC(N(Cc2cccs2)C(=O)c2cccc([N+](=O)[O-])c2)C(=O)N1c1ccc(Br)cc1.
What is the InChIKey of N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide?
The InChIKey is SQKBRLCJEOWYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrN3O5S/c23-15-6-8-16(9-7-15)25-20(27)12-19(22(25)29)24(13-18-5-2-10-32-18)21(28)14-3-1-4-17(11-14)26(30)31/h1-11,19H,12-13H2.
What are the key properties of N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide?
N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide has a molecular weight of 514.36 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide is sourced from PubChem (CID 23774484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).