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

C23H15ClN4O5S — CID 23803415

IUPAC4-chloro-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide
SMILESN#Cc1ccc(N2C(=O)CC(N(Cc3cccs3)C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)C2=O)cc1
InChIInChI=1S/C23H15ClN4O5S/c24-18-8-5-15(10-19(18)28(32)33)22(30)26(13-17-2-1-9-34-17)20-11-21(29)27(23(20)31)16-6-3-14(12-25)4-7-16/h1-10,20H,11,13H2
InChIKeyDFGPCLXETVQNAA-UHFFFAOYSA-N
MW494.92 g/mol
LogP4.16
Rot. Bonds6

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

4-chloro-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide (PubChem CID 23803415) has the molecular formula C23H15ClN4O5S and a molecular weight of 494.92 g/mol. Its IUPAC name is 4-chloro-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide
PubChem CID23803415
Molecular FormulaC23H15ClN4O5S
Molecular Weight494.92 g/mol
Exact Mass494.05
IUPAC Name4-chloro-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide
SMILESN#Cc1ccc(N2C(=O)CC(N(Cc3cccs3)C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)C2=O)cc1
InChIInChI=1S/C23H15ClN4O5S/c24-18-8-5-15(10-19(18)28(32)33)22(30)26(13-17-2-1-9-34-17)20-11-21(29)27(23(20)31)16-6-3-14(12-25)4-7-16/h1-10,20H,11,13H2
InChIKeyDFGPCLXETVQNAA-UHFFFAOYSA-N
XLogP4.16
TPSA124.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.92
LogP ≤ 54.16
H-Bond Donors ≤ 50
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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Related Compounds

N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 23774484
N-benzyl-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-nitrobenzamide
CID 23745335
4-chloro-N-[(2-chlorophenyl)methyl]-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-3-nitrobenzamide
CID 23888386
N-benzyl-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide
CID 23888543
4-chloro-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-N-(furan-2-ylmethyl)-3-nitrobenzamide
CID 25043373
N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 23745386
methyl 4-[3-[(4-chloro-3-nitrobenzoyl)-[(4-methylphenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23888391
N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)-3-nitrobenzamide
CID 23774475
4-chloro-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 23886856
4-chloro-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide
CID 23860640
N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methoxy-N-(thiophen-2-ylmethyl)benzamide
CID 23745204
N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-4-chloro-3-nitro-N-prop-2-enylbenzamide
CID 23972392

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide?
The IUPAC name of 4-chloro-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide (CID 23803415) is 4-chloro-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide.
What is the SMILES notation for 4-chloro-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide?
The canonical SMILES for 4-chloro-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide is N#Cc1ccc(N2C(=O)CC(N(Cc3cccs3)C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)C2=O)cc1.
What is the InChIKey of 4-chloro-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide?
The InChIKey is DFGPCLXETVQNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN4O5S/c24-18-8-5-15(10-19(18)28(32)33)22(30)26(13-17-2-1-9-34-17)20-11-21(29)27(23(20)31)16-6-3-14(12-25)4-7-16/h1-10,20H,11,13H2.
What are the key properties of 4-chloro-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide?
4-chloro-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide has a molecular weight of 494.92 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide is sourced from PubChem (CID 23803415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).