ethyl 3-amino-5-methylsulfanyl-4-(4-nitrophenyl)thiophene-2-carboxylate

C14H14N2O4S2 — CID 23819260

IUPACethyl 3-amino-5-methylsulfanyl-4-(4-nitrophenyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(SC)c(-c2ccc([N+](=O)[O-])cc2)c1N
InChIInChI=1S/C14H14N2O4S2/c1-3-20-13(17)12-11(15)10(14(21-2)22-12)8-4-6-9(7-5-8)16(18)19/h4-7H,3,15H2,1-2H3
InChIKeyJSMZNBIDHNJAMX-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.80
Rot. Bonds5

About ethyl 3-amino-5-methylsulfanyl-4-(4-nitrophenyl)thiophene-2-carboxylate

ethyl 3-amino-5-methylsulfanyl-4-(4-nitrophenyl)thiophene-2-carboxylate (PubChem CID 23819260) has the molecular formula C14H14N2O4S2 and a molecular weight of 338.41 g/mol. Its IUPAC name is ethyl 3-amino-5-methylsulfanyl-4-(4-nitrophenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-5-methylsulfanyl-4-(4-nitrophenyl)thiophene-2-carboxylate
PubChem CID23819260
Molecular FormulaC14H14N2O4S2
Molecular Weight338.41 g/mol
Exact Mass338.04
IUPAC Nameethyl 3-amino-5-methylsulfanyl-4-(4-nitrophenyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(SC)c(-c2ccc([N+](=O)[O-])cc2)c1N
InChIInChI=1S/C14H14N2O4S2/c1-3-20-13(17)12-11(15)10(14(21-2)22-12)8-4-6-9(7-5-8)16(18)19/h4-7H,3,15H2,1-2H3
InChIKeyJSMZNBIDHNJAMX-UHFFFAOYSA-N
XLogP3.80
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.80
H-Bond Donors ≤ 51
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'}

Analyze ethyl 3-amino-5-methylsulfanyl-4-(4-nitrophenyl)thiophene-2-carboxylate 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

ethyl 4-amino-3-(4-nitrophenyl)-1,2-thiazole-5-carboxylate
CID 12553631
ethyl 4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 3824379
ethyl 3-acetamido-5-(4-nitrophenyl)thiophene-2-carboxylate
CID 900070
ethanol;1,2,3,4,5,6-hexakis(4-nitrophenyl)benzene
CID 139036987
ethyl 4-cyano-3-[4-(methanesulfonamido)phenyl]-5-methylsulfanylthiophene-2-carboxylate
CID 68524429
ethyl 5-methyl-2-(4-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 116526178
diethyl 3-(4-nitrophenyl)-1H-pyrrole-2,4-dicarboxylate
CID 134695151
ethyl N-[4-(4-nitrophenyl)phenyl]carbamate
CID 139700668
ethyl 3-amino-5-methoxy-4-phenylthiophene-2-carboxylate
CID 19064926
ethyl 3-(4-methylphenyl)-4-(4-nitrophenyl)-1,2-oxazole-5-carboxylate
CID 102360140
ethyl 3-(4-nitrophenyl)-1,2,4-thiadiazole-5-carboxylate
CID 23118573
ethyl 4,5-dimethyl-2-[(4-nitrophenyl)sulfonylamino]thiophene-3-carboxylate
CID 2053737

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-methylsulfanyl-4-(4-nitrophenyl)thiophene-2-carboxylate?
The IUPAC name of ethyl 3-amino-5-methylsulfanyl-4-(4-nitrophenyl)thiophene-2-carboxylate (CID 23819260) is ethyl 3-amino-5-methylsulfanyl-4-(4-nitrophenyl)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-5-methylsulfanyl-4-(4-nitrophenyl)thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-amino-5-methylsulfanyl-4-(4-nitrophenyl)thiophene-2-carboxylate is CCOC(=O)c1sc(SC)c(-c2ccc([N+](=O)[O-])cc2)c1N.
What is the InChIKey of ethyl 3-amino-5-methylsulfanyl-4-(4-nitrophenyl)thiophene-2-carboxylate?
The InChIKey is JSMZNBIDHNJAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S2/c1-3-20-13(17)12-11(15)10(14(21-2)22-12)8-4-6-9(7-5-8)16(18)19/h4-7H,3,15H2,1-2H3.
What are the key properties of ethyl 3-amino-5-methylsulfanyl-4-(4-nitrophenyl)thiophene-2-carboxylate?
ethyl 3-amino-5-methylsulfanyl-4-(4-nitrophenyl)thiophene-2-carboxylate has a molecular weight of 338.41 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-methylsulfanyl-4-(4-nitrophenyl)thiophene-2-carboxylate is sourced from PubChem (CID 23819260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).