4-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-3-nitrobenzamide

C19H17N3O3S — CID 9026086

IUPAC4-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-3-nitrobenzamide
SMILESCc1ccc([C@@H](Nc2ccc(C(N)=O)cc2[N+](=O)[O-])c2cccs2)cc1
InChIInChI=1S/C19H17N3O3S/c1-12-4-6-13(7-5-12)18(17-3-2-10-26-17)21-15-9-8-14(19(20)23)11-16(15)22(24)25/h2-11,18,21H,1H3,(H2,20,23)/t18-/m1/s1
InChIKeyZAKSAYYHHCFEJF-GOSISDBHSA-N
MW367.43 g/mol
LogP4.27
Rot. Bonds6

About 4-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-3-nitrobenzamide

4-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-3-nitrobenzamide (PubChem CID 9026086) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is 4-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-3-nitrobenzamide
PubChem CID9026086
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Name4-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-3-nitrobenzamide
SMILESCc1ccc([C@@H](Nc2ccc(C(N)=O)cc2[N+](=O)[O-])c2cccs2)cc1
InChIInChI=1S/C19H17N3O3S/c1-12-4-6-13(7-5-12)18(17-3-2-10-26-17)21-15-9-8-14(19(20)23)11-16(15)22(24)25/h2-11,18,21H,1H3,(H2,20,23)/t18-/m1/s1
InChIKeyZAKSAYYHHCFEJF-GOSISDBHSA-N
XLogP4.27
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 54.27
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-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-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

N-(4,5-dimethyl-2-nitrophenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 9051915
3-nitro-4-[[(S)-phenyl(thiophen-2-yl)methyl]amino]benzenesulfonamide
CID 9025944
4-ethoxy-N-[(4-methylphenyl)-thiophen-2-ylmethyl]-3-nitrobenzamide
CID 24613770
N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-3-nitropyridin-2-amine
CID 9030903
4-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitrobenzamide
CID 61362807
4-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 55393809
4-(2-chloro-4-methylanilino)-3-nitrobenzamide
CID 9251287
4-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-3-nitrobenzamide
CID 24508455
3-nitro-4-[1-(1H-pyrazol-4-yl)ethylamino]benzamide
CID 106214055
4-amino-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-nitrobenzamide
CID 41263224
4-(2-methylanilino)-3-nitrobenzamide
CID 4883898
3-nitro-4-(4,4,4-trifluorobutan-2-ylamino)benzamide
CID 104854539

Frequently Asked Questions

What is the IUPAC name of 4-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-3-nitrobenzamide?
The IUPAC name of 4-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-3-nitrobenzamide (CID 9026086) is 4-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-3-nitrobenzamide.
What is the SMILES notation for 4-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-3-nitrobenzamide?
The canonical SMILES for 4-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-3-nitrobenzamide is Cc1ccc([C@@H](Nc2ccc(C(N)=O)cc2[N+](=O)[O-])c2cccs2)cc1.
What is the InChIKey of 4-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-3-nitrobenzamide?
The InChIKey is ZAKSAYYHHCFEJF-GOSISDBHSA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-12-4-6-13(7-5-12)18(17-3-2-10-26-17)21-15-9-8-14(19(20)23)11-16(15)22(24)25/h2-11,18,21H,1H3,(H2,20,23)/t18-/m1/s1.
What are the key properties of 4-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-3-nitrobenzamide?
4-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-3-nitrobenzamide has a molecular weight of 367.43 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-3-nitrobenzamide is sourced from PubChem (CID 9026086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).