ethyl 3-[(2,2-dimethyl-1-thiophen-2-ylpropyl)carbamoyl]-5-nitrobenzoate

C19H22N2O5S — CID 55777825

IUPACethyl 3-[(2,2-dimethyl-1-thiophen-2-ylpropyl)carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)NC(c2cccs2)C(C)(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H22N2O5S/c1-5-26-18(23)13-9-12(10-14(11-13)21(24)25)17(22)20-16(19(2,3)4)15-7-6-8-27-15/h6-11,16H,5H2,1-4H3,(H,20,22)
InChIKeyDMCWYWZISILUBH-UHFFFAOYSA-N
MW390.46 g/mol
LogP4.35
Rot. Bonds6

About ethyl 3-[(2,2-dimethyl-1-thiophen-2-ylpropyl)carbamoyl]-5-nitrobenzoate

ethyl 3-[(2,2-dimethyl-1-thiophen-2-ylpropyl)carbamoyl]-5-nitrobenzoate (PubChem CID 55777825) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is ethyl 3-[(2,2-dimethyl-1-thiophen-2-ylpropyl)carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-[(2,2-dimethyl-1-thiophen-2-ylpropyl)carbamoyl]-5-nitrobenzoate
PubChem CID55777825
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Nameethyl 3-[(2,2-dimethyl-1-thiophen-2-ylpropyl)carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)NC(c2cccs2)C(C)(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H22N2O5S/c1-5-26-18(23)13-9-12(10-14(11-13)21(24)25)17(22)20-16(19(2,3)4)15-7-6-8-27-15/h6-11,16H,5H2,1-4H3,(H,20,22)
InChIKeyDMCWYWZISILUBH-UHFFFAOYSA-N
XLogP4.35
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-[(2,2-dimethyl-1-thiophen-2-ylpropyl)carbamoyl]-5-nitrobenzoate 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 3-(ethoxycarbamoyl)-5-nitrobenzoate
CID 46536445
1-O-ethyl 3-O-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate
CID 55402001
ethyl 3-[(3-ethoxy-3-oxo-1-phenylpropyl)carbamoyl]-5-nitrobenzoate
CID 48587625
ethyl 3-[[(1S)-1-(4-methylphenyl)propyl]carbamoyl]-5-nitrobenzoate
CID 9296949
ethyl 3-[[1-(4-chlorophenyl)-2-methylpropyl]carbamoyl]-5-nitrobenzoate
CID 18275979
ethyl 3-[1-(4-bromophenyl)ethylcarbamoyl]-5-nitrobenzoate
CID 112761901
ethyl 3-(2-methylpropylcarbamoyl)-5-nitrobenzoate
CID 27539039
ethyl 3-(dimethylaminocarbamoyl)-5-nitrobenzoate
CID 9179836
ethyl 3-[1-(4-bromophenyl)propan-2-ylcarbamoyl]-5-nitrobenzoate
CID 55778546
ethyl 3-[(4-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 8760197
ethyl 3-nitro-5-(2,2,2-trifluoroethylcarbamoyl)benzoate
CID 43008403
ethyl 3-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]-5-nitrobenzoate
CID 9367811

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2,2-dimethyl-1-thiophen-2-ylpropyl)carbamoyl]-5-nitrobenzoate?
The IUPAC name of ethyl 3-[(2,2-dimethyl-1-thiophen-2-ylpropyl)carbamoyl]-5-nitrobenzoate (CID 55777825) is ethyl 3-[(2,2-dimethyl-1-thiophen-2-ylpropyl)carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-[(2,2-dimethyl-1-thiophen-2-ylpropyl)carbamoyl]-5-nitrobenzoate?
The canonical SMILES for ethyl 3-[(2,2-dimethyl-1-thiophen-2-ylpropyl)carbamoyl]-5-nitrobenzoate is CCOC(=O)c1cc(C(=O)NC(c2cccs2)C(C)(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[(2,2-dimethyl-1-thiophen-2-ylpropyl)carbamoyl]-5-nitrobenzoate?
The InChIKey is DMCWYWZISILUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-5-26-18(23)13-9-12(10-14(11-13)21(24)25)17(22)20-16(19(2,3)4)15-7-6-8-27-15/h6-11,16H,5H2,1-4H3,(H,20,22).
What are the key properties of ethyl 3-[(2,2-dimethyl-1-thiophen-2-ylpropyl)carbamoyl]-5-nitrobenzoate?
ethyl 3-[(2,2-dimethyl-1-thiophen-2-ylpropyl)carbamoyl]-5-nitrobenzoate has a molecular weight of 390.46 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2,2-dimethyl-1-thiophen-2-ylpropyl)carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 55777825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).