4-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitrobenzamide

C14H15N3O3S — CID 61362807

IUPAC4-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitrobenzamide
SMILESCc1ccc(C(C)Nc2ccc(C(N)=O)cc2[N+](=O)[O-])s1
InChIInChI=1S/C14H15N3O3S/c1-8-3-6-13(21-8)9(2)16-11-5-4-10(14(15)18)7-12(11)17(19)20/h3-7,9,16H,1-2H3,(H2,15,18)
InChIKeyOHWHJDYQQQHGQM-UHFFFAOYSA-N
MW305.36 g/mol
LogP3.24
Rot. Bonds5

About 4-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitrobenzamide

4-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitrobenzamide (PubChem CID 61362807) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 4-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitrobenzamide
PubChem CID61362807
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name4-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitrobenzamide
SMILESCc1ccc(C(C)Nc2ccc(C(N)=O)cc2[N+](=O)[O-])s1
InChIInChI=1S/C14H15N3O3S/c1-8-3-6-13(21-8)9(2)16-11-5-4-10(14(15)18)7-12(11)17(19)20/h3-7,9,16H,1-2H3,(H2,15,18)
InChIKeyOHWHJDYQQQHGQM-UHFFFAOYSA-N
XLogP3.24
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 53.24
H-Bond Donors ≤ 52
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 4-[1-(5-methylthiophen-2-yl)ethylamino]-3-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

4-bromo-N-[1-(5-methylthiophen-2-yl)ethyl]-2-nitroaniline
CID 43746610
4-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitrobenzaldehyde
CID 83105125
4-amino-N-[1-(5-methylthiophen-2-yl)ethyl]-3-nitrobenzamide
CID 61355560
4-fluoro-5-methoxy-N-[1-(5-methylthiophen-2-yl)ethyl]-2-nitroaniline
CID 133360060
3-nitro-4-[1-(1H-pyrazol-4-yl)ethylamino]benzamide
CID 106214055
3-nitro-4-(4,4,4-trifluorobutan-2-ylamino)benzamide
CID 104854539
2-[1-(5-methylthiophen-2-yl)ethylamino]-5-nitrobenzonitrile
CID 43742440
4-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-nitrobenzamide
CID 61246450
4-[[(1S)-1-(1-adamantyl)ethyl]amino]-3-nitrobenzamide
CID 9283326
4-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-3-nitrobenzamide
CID 9026086
3-nitro-4-(pent-1-yn-3-ylamino)benzamide
CID 106231324
4-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-3-nitrobenzamide
CID 24508455

Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitrobenzamide?
The IUPAC name of 4-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitrobenzamide (CID 61362807) is 4-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitrobenzamide.
What is the SMILES notation for 4-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitrobenzamide?
The canonical SMILES for 4-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitrobenzamide is Cc1ccc(C(C)Nc2ccc(C(N)=O)cc2[N+](=O)[O-])s1.
What is the InChIKey of 4-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitrobenzamide?
The InChIKey is OHWHJDYQQQHGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-8-3-6-13(21-8)9(2)16-11-5-4-10(14(15)18)7-12(11)17(19)20/h3-7,9,16H,1-2H3,(H2,15,18).
What are the key properties of 4-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitrobenzamide?
4-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitrobenzamide has a molecular weight of 305.36 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitrobenzamide is sourced from PubChem (CID 61362807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).