[2-[4-(bromomethyl)-5-(4-nitrophenyl)thiophen-3-yl]-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]ethyl] formate

C24H21BrF2N2O6S — CID 175514366

IUPAC[2-[4-(bromomethyl)-5-(4-nitrophenyl)thiophen-3-yl]-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]ethyl] formate
SMILESCCOC(=O)N(Cc1c(F)cccc1F)C(COC=O)c1csc(-c2ccc([N+](=O)[O-])cc2)c1CBr
InChIInChI=1S/C24H21BrF2N2O6S/c1-2-35-24(31)28(11-18-20(26)4-3-5-21(18)27)22(12-34-14-30)19-13-36-23(17(19)10-25)15-6-8-16(9-7-15)29(32)33/h3-9,13-14,22H,2,10-12H2,1H3
InChIKeyAHEOWESHYUDAIT-UHFFFAOYSA-N
MW583.41 g/mol
LogP6.37
Rot. Bonds11

About [2-[4-(bromomethyl)-5-(4-nitrophenyl)thiophen-3-yl]-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]ethyl] formate

[2-[4-(bromomethyl)-5-(4-nitrophenyl)thiophen-3-yl]-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]ethyl] formate (PubChem CID 175514366) has the molecular formula C24H21BrF2N2O6S and a molecular weight of 583.41 g/mol. Its IUPAC name is [2-[4-(bromomethyl)-5-(4-nitrophenyl)thiophen-3-yl]-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]ethyl] formate.

Molecular Properties

Compound Name[2-[4-(bromomethyl)-5-(4-nitrophenyl)thiophen-3-yl]-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]ethyl] formate
PubChem CID175514366
Molecular FormulaC24H21BrF2N2O6S
Molecular Weight583.41 g/mol
Exact Mass582.03
IUPAC Name[2-[4-(bromomethyl)-5-(4-nitrophenyl)thiophen-3-yl]-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]ethyl] formate
SMILESCCOC(=O)N(Cc1c(F)cccc1F)C(COC=O)c1csc(-c2ccc([N+](=O)[O-])cc2)c1CBr
InChIInChI=1S/C24H21BrF2N2O6S/c1-2-35-24(31)28(11-18-20(26)4-3-5-21(18)27)22(12-34-14-30)19-13-36-23(17(19)10-25)15-6-8-16(9-7-15)29(32)33/h3-9,13-14,22H,2,10-12H2,1H3
InChIKeyAHEOWESHYUDAIT-UHFFFAOYSA-N
XLogP6.37
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.41
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[4-(bromomethyl)-5-(4-nitrophenyl)thiophen-3-yl]-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]ethyl] formate 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 2-[(2,6-difluorophenyl)methyl-methylamino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylate;2,2,2-trifluoroacetaldehyde
CID 170568326
ethyl 2-[acetyl-[(2,6-difluorophenyl)methyl]amino]-4-(methylaminomethyl)-5-(4-nitrophenyl)thiophene-3-carboxylate
CID 170568314
2-[(2,6-difluorophenyl)methyl-(1-ethoxy-1-oxohexan-2-yl)amino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylic acid
CID 175063546
ethyl N-[3-[[5-(difluoromethoxy)-2-pyridinyl]carbamoyl]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophen-2-yl]-N-[(2,6-difluorophenyl)methyl]carbamate
CID 162514303
2-[(2,6-difluorophenyl)methylamino]-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylic acid
CID 172866686
ethyl N-[(4-nitrophenyl)methyl]-N-(sulfonylmethyl)carbamate
CID 57361071
ethyl N-[(2,6-difluorophenyl)methyl]-N-[4-[(dimethylamino)methyl]-3-[[6-[methyl(methylsulfonyl)amino]-2-pyridinyl]carbamoyl]-5-(4-nitrophenyl)thiophen-2-yl]carbamate
CID 163230532
ethyl N-[(E)-4-(N-ethoxycarbonyl-4-nitroanilino)but-2-enyl]-N-(4-nitrophenyl)carbamate
CID 15415156
ethyl N-[(2,6-difluorophenyl)methyl]-N-[4-[(dimethylamino)methyl]-5-(4-nitrophenyl)-3-[[6-(oxetan-3-ylmethoxy)-3-pyridinyl]carbamoyl]thiophen-2-yl]carbamate
CID 163230503
ethyl N-[4-(4-nitrophenyl)phenyl]carbamate
CID 139700668
ethyl N-tert-butyl-N-[(4-nitrophenyl)methyl]carbamate
CID 140568387
ethyl N-[2-(4-nitrophenyl)ethyl]-N-[(4-nitrophenyl)methyl]carbamate
CID 118047998

Frequently Asked Questions

What is the IUPAC name of [2-[4-(bromomethyl)-5-(4-nitrophenyl)thiophen-3-yl]-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]ethyl] formate?
The IUPAC name of [2-[4-(bromomethyl)-5-(4-nitrophenyl)thiophen-3-yl]-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]ethyl] formate (CID 175514366) is [2-[4-(bromomethyl)-5-(4-nitrophenyl)thiophen-3-yl]-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]ethyl] formate.
What is the SMILES notation for [2-[4-(bromomethyl)-5-(4-nitrophenyl)thiophen-3-yl]-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]ethyl] formate?
The canonical SMILES for [2-[4-(bromomethyl)-5-(4-nitrophenyl)thiophen-3-yl]-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]ethyl] formate is CCOC(=O)N(Cc1c(F)cccc1F)C(COC=O)c1csc(-c2ccc([N+](=O)[O-])cc2)c1CBr.
What is the InChIKey of [2-[4-(bromomethyl)-5-(4-nitrophenyl)thiophen-3-yl]-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]ethyl] formate?
The InChIKey is AHEOWESHYUDAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrF2N2O6S/c1-2-35-24(31)28(11-18-20(26)4-3-5-21(18)27)22(12-34-14-30)19-13-36-23(17(19)10-25)15-6-8-16(9-7-15)29(32)33/h3-9,13-14,22H,2,10-12H2,1H3.
What are the key properties of [2-[4-(bromomethyl)-5-(4-nitrophenyl)thiophen-3-yl]-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]ethyl] formate?
[2-[4-(bromomethyl)-5-(4-nitrophenyl)thiophen-3-yl]-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]ethyl] formate has a molecular weight of 583.41 g/mol, XLogP of 6.37, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(bromomethyl)-5-(4-nitrophenyl)thiophen-3-yl]-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]ethyl] formate is sourced from PubChem (CID 175514366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).