N-(2,5-dimethylpyrrol-1-yl)-2-(4-nitrophenyl)sulfanylacetamide

C14H15N3O3S — CID 43822413

IUPACN-(2,5-dimethylpyrrol-1-yl)-2-(4-nitrophenyl)sulfanylacetamide
SMILESCc1ccc(C)n1NC(=O)CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H15N3O3S/c1-10-3-4-11(2)16(10)15-14(18)9-21-13-7-5-12(6-8-13)17(19)20/h3-8H,9H2,1-2H3,(H,15,18)
InChIKeyXVPOCMNGLWFZMJ-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.88
Rot. Bonds5

About N-(2,5-dimethylpyrrol-1-yl)-2-(4-nitrophenyl)sulfanylacetamide

N-(2,5-dimethylpyrrol-1-yl)-2-(4-nitrophenyl)sulfanylacetamide (PubChem CID 43822413) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is N-(2,5-dimethylpyrrol-1-yl)-2-(4-nitrophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2,5-dimethylpyrrol-1-yl)-2-(4-nitrophenyl)sulfanylacetamide
PubChem CID43822413
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC NameN-(2,5-dimethylpyrrol-1-yl)-2-(4-nitrophenyl)sulfanylacetamide
SMILESCc1ccc(C)n1NC(=O)CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H15N3O3S/c1-10-3-4-11(2)16(10)15-14(18)9-21-13-7-5-12(6-8-13)17(19)20/h3-8H,9H2,1-2H3,(H,15,18)
InChIKeyXVPOCMNGLWFZMJ-UHFFFAOYSA-N
XLogP2.88
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(2,5-dimethylpyrrol-1-yl)-2-(4-nitrophenyl)sulfanylacetamide 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

N-[2-(methylamino)ethyl]-2-(4-nitrophenyl)sulfanylacetamide;hydrochloride
CID 119502828
N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-(4-nitrophenyl)sulfanylacetamide
CID 55372907
2-(4-nitrophenyl)sulfanylacetate
CID 6949291
N-(2,6-diethylphenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 26880535
N-[(2R)-2-hydroxypropyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 83031881
N-[4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]phenyl]propanamide
CID 55788390
(2S,3R)-3-hydroxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]butanoic acid
CID 104964356
N-(2-ethyl-6-methylphenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 2553207
N-(4-nitrophenyl)-2-phenylsulfanylacetamide
CID 3879245
2-(4-nitrophenyl)sulfanyl-N-[(2S)-pentan-2-yl]acetamide
CID 8892304
N-(4-fluoro-1,3-dioxoisoindol-2-yl)-2-(4-nitrophenyl)sulfanylacetamide
CID 134092963
2-(4-hydroxyphenyl)sulfanyl-N-(4-nitrophenyl)acetamide
CID 61032368

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylpyrrol-1-yl)-2-(4-nitrophenyl)sulfanylacetamide?
The IUPAC name of N-(2,5-dimethylpyrrol-1-yl)-2-(4-nitrophenyl)sulfanylacetamide (CID 43822413) is N-(2,5-dimethylpyrrol-1-yl)-2-(4-nitrophenyl)sulfanylacetamide.
What is the SMILES notation for N-(2,5-dimethylpyrrol-1-yl)-2-(4-nitrophenyl)sulfanylacetamide?
The canonical SMILES for N-(2,5-dimethylpyrrol-1-yl)-2-(4-nitrophenyl)sulfanylacetamide is Cc1ccc(C)n1NC(=O)CSc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(2,5-dimethylpyrrol-1-yl)-2-(4-nitrophenyl)sulfanylacetamide?
The InChIKey is XVPOCMNGLWFZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-10-3-4-11(2)16(10)15-14(18)9-21-13-7-5-12(6-8-13)17(19)20/h3-8H,9H2,1-2H3,(H,15,18).
What are the key properties of N-(2,5-dimethylpyrrol-1-yl)-2-(4-nitrophenyl)sulfanylacetamide?
N-(2,5-dimethylpyrrol-1-yl)-2-(4-nitrophenyl)sulfanylacetamide has a molecular weight of 305.36 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylpyrrol-1-yl)-2-(4-nitrophenyl)sulfanylacetamide is sourced from PubChem (CID 43822413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).