N-[3-(1-benzothiophen-3-yl)-1-(2-cyanoethylamino)-1-oxopropan-2-yl]-2-nitrobenzamide

C21H18N4O4S — CID 23018427

IUPACN-[3-(1-benzothiophen-3-yl)-1-(2-cyanoethylamino)-1-oxopropan-2-yl]-2-nitrobenzamide
SMILESN#CCCNC(=O)C(Cc1csc2ccccc12)NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H18N4O4S/c22-10-5-11-23-21(27)17(12-14-13-30-19-9-4-2-6-15(14)19)24-20(26)16-7-1-3-8-18(16)25(28)29/h1-4,6-9,13,17H,5,11-12H2,(H,23,27)(H,24,26)
InChIKeyVPLUGFKOYFXRKG-UHFFFAOYSA-N
MW422.47 g/mol
LogP3.18
Rot. Bonds8

About N-[3-(1-benzothiophen-3-yl)-1-(2-cyanoethylamino)-1-oxopropan-2-yl]-2-nitrobenzamide

N-[3-(1-benzothiophen-3-yl)-1-(2-cyanoethylamino)-1-oxopropan-2-yl]-2-nitrobenzamide (PubChem CID 23018427) has the molecular formula C21H18N4O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is N-[3-(1-benzothiophen-3-yl)-1-(2-cyanoethylamino)-1-oxopropan-2-yl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(1-benzothiophen-3-yl)-1-(2-cyanoethylamino)-1-oxopropan-2-yl]-2-nitrobenzamide
PubChem CID23018427
Molecular FormulaC21H18N4O4S
Molecular Weight422.47 g/mol
Exact Mass422.10
IUPAC NameN-[3-(1-benzothiophen-3-yl)-1-(2-cyanoethylamino)-1-oxopropan-2-yl]-2-nitrobenzamide
SMILESN#CCCNC(=O)C(Cc1csc2ccccc12)NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H18N4O4S/c22-10-5-11-23-21(27)17(12-14-13-30-19-9-4-2-6-15(14)19)24-20(26)16-7-1-3-8-18(16)25(28)29/h1-4,6-9,13,17H,5,11-12H2,(H,23,27)(H,24,26)
InChIKeyVPLUGFKOYFXRKG-UHFFFAOYSA-N
XLogP3.18
TPSA125.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-(1-benzothiophen-3-yl)-1-(2-cyanoethylamino)-1-oxopropan-2-yl]-2-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-[3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate
CID 87926746
methyl 2-[[3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]amino]-2-oxoacetate
CID 87927140
3-(1-benzothiophen-3-yl)-N-(cyanomethyl)-2-[(2,6-dimethylphenyl)carbamoylamino]propanamide
CID 87927479
N-(cyanomethyl)-2-nitrobenzamide
CID 2227427
N-(1-cyanopropan-2-yl)-2-nitrobenzamide
CID 62090619
N-(1-cyanoethyl)-2-nitrobenzamide
CID 55139517
N-[3-(cyanomethylamino)-2-methylsulfanyl-3-oxopropyl]-2-nitrobenzamide
CID 87994306
N-(2,6-dioxooct-7-yn-3-yl)-2-nitrobenzamide
CID 145371550
1-[2-(1-benzothiophen-3-yl)ethyl]-3-[2-(2-nitroanilino)ethyl]urea
CID 112832302
N-(2-naphthalen-1-ylethyl)-2-nitrobenzamide
CID 19805473
N-[1-[cyano(ethyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]-2-nitrobenzamide
CID 87926928
N-(1-benzothiophen-3-ylmethyl)-2-nitroaniline
CID 60964365

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-benzothiophen-3-yl)-1-(2-cyanoethylamino)-1-oxopropan-2-yl]-2-nitrobenzamide?
The IUPAC name of N-[3-(1-benzothiophen-3-yl)-1-(2-cyanoethylamino)-1-oxopropan-2-yl]-2-nitrobenzamide (CID 23018427) is N-[3-(1-benzothiophen-3-yl)-1-(2-cyanoethylamino)-1-oxopropan-2-yl]-2-nitrobenzamide.
What is the SMILES notation for N-[3-(1-benzothiophen-3-yl)-1-(2-cyanoethylamino)-1-oxopropan-2-yl]-2-nitrobenzamide?
The canonical SMILES for N-[3-(1-benzothiophen-3-yl)-1-(2-cyanoethylamino)-1-oxopropan-2-yl]-2-nitrobenzamide is N#CCCNC(=O)C(Cc1csc2ccccc12)NC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[3-(1-benzothiophen-3-yl)-1-(2-cyanoethylamino)-1-oxopropan-2-yl]-2-nitrobenzamide?
The InChIKey is VPLUGFKOYFXRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4S/c22-10-5-11-23-21(27)17(12-14-13-30-19-9-4-2-6-15(14)19)24-20(26)16-7-1-3-8-18(16)25(28)29/h1-4,6-9,13,17H,5,11-12H2,(H,23,27)(H,24,26).
What are the key properties of N-[3-(1-benzothiophen-3-yl)-1-(2-cyanoethylamino)-1-oxopropan-2-yl]-2-nitrobenzamide?
N-[3-(1-benzothiophen-3-yl)-1-(2-cyanoethylamino)-1-oxopropan-2-yl]-2-nitrobenzamide has a molecular weight of 422.47 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-benzothiophen-3-yl)-1-(2-cyanoethylamino)-1-oxopropan-2-yl]-2-nitrobenzamide is sourced from PubChem (CID 23018427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).