ethyl 2-[acetyl-[(2,6-difluorophenyl)methyl]amino]-4-(methylaminomethyl)-5-(4-nitrophenyl)thiophene-3-carboxylate

C24H23F2N3O5S — CID 170568314

IUPACethyl 2-[acetyl-[(2,6-difluorophenyl)methyl]amino]-4-(methylaminomethyl)-5-(4-nitrophenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N(Cc2c(F)cccc2F)C(C)=O)sc(-c2ccc([N+](=O)[O-])cc2)c1CNC
InChIInChI=1S/C24H23F2N3O5S/c1-4-34-24(31)21-17(12-27-3)22(15-8-10-16(11-9-15)29(32)33)35-23(21)28(14(2)30)13-18-19(25)6-5-7-20(18)26/h5-11,27H,4,12-13H2,1-3H3
InChIKeyIGCMJIUCNQIZPO-UHFFFAOYSA-N
MW503.53 g/mol
LogP5.05
Rot. Bonds9

About ethyl 2-[acetyl-[(2,6-difluorophenyl)methyl]amino]-4-(methylaminomethyl)-5-(4-nitrophenyl)thiophene-3-carboxylate

ethyl 2-[acetyl-[(2,6-difluorophenyl)methyl]amino]-4-(methylaminomethyl)-5-(4-nitrophenyl)thiophene-3-carboxylate (PubChem CID 170568314) has the molecular formula C24H23F2N3O5S and a molecular weight of 503.53 g/mol. Its IUPAC name is ethyl 2-[acetyl-[(2,6-difluorophenyl)methyl]amino]-4-(methylaminomethyl)-5-(4-nitrophenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[acetyl-[(2,6-difluorophenyl)methyl]amino]-4-(methylaminomethyl)-5-(4-nitrophenyl)thiophene-3-carboxylate
PubChem CID170568314
Molecular FormulaC24H23F2N3O5S
Molecular Weight503.53 g/mol
Exact Mass503.13
IUPAC Nameethyl 2-[acetyl-[(2,6-difluorophenyl)methyl]amino]-4-(methylaminomethyl)-5-(4-nitrophenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N(Cc2c(F)cccc2F)C(C)=O)sc(-c2ccc([N+](=O)[O-])cc2)c1CNC
InChIInChI=1S/C24H23F2N3O5S/c1-4-34-24(31)21-17(12-27-3)22(15-8-10-16(11-9-15)29(32)33)35-23(21)28(14(2)30)13-18-19(25)6-5-7-20(18)26/h5-11,27H,4,12-13H2,1-3H3
InChIKeyIGCMJIUCNQIZPO-UHFFFAOYSA-N
XLogP5.05
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.53
LogP ≤ 55.05
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'}

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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 5-(4-aminophenyl)-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-methylthiophene-3-carboxylate
CID 171390163
ethyl 2-[(2,5-difluorophenyl)methyl-propoxycarbonylamino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylate
CID 175675347
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-[3-[[5-(difluoromethoxy)-2-pyridinyl]carbamoyl]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophen-2-yl]-N-[(2,6-difluorophenyl)methyl]carbamate
CID 162514303
ethyl 5-bromo-2-[ethoxycarbonyl-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]amino]-4-(methylaminomethyl)thiophene-3-carboxylate
CID 166067641
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 2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-5-[4-(methoxycarbamoylamino)phenyl]-4-methylthiophene-3-carboxylate
CID 172559408
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
2-[(2,6-difluorophenyl)methylamino]-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylic acid
CID 172866686
[2-[4-(bromomethyl)-5-(4-nitrophenyl)thiophen-3-yl]-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]ethyl] formate
CID 175514366
ethyl 3-acetamido-5-(4-nitrophenyl)thiophene-2-carboxylate
CID 900070

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[acetyl-[(2,6-difluorophenyl)methyl]amino]-4-(methylaminomethyl)-5-(4-nitrophenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[acetyl-[(2,6-difluorophenyl)methyl]amino]-4-(methylaminomethyl)-5-(4-nitrophenyl)thiophene-3-carboxylate (CID 170568314) is ethyl 2-[acetyl-[(2,6-difluorophenyl)methyl]amino]-4-(methylaminomethyl)-5-(4-nitrophenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[acetyl-[(2,6-difluorophenyl)methyl]amino]-4-(methylaminomethyl)-5-(4-nitrophenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[acetyl-[(2,6-difluorophenyl)methyl]amino]-4-(methylaminomethyl)-5-(4-nitrophenyl)thiophene-3-carboxylate is CCOC(=O)c1c(N(Cc2c(F)cccc2F)C(C)=O)sc(-c2ccc([N+](=O)[O-])cc2)c1CNC.
What is the InChIKey of ethyl 2-[acetyl-[(2,6-difluorophenyl)methyl]amino]-4-(methylaminomethyl)-5-(4-nitrophenyl)thiophene-3-carboxylate?
The InChIKey is IGCMJIUCNQIZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3O5S/c1-4-34-24(31)21-17(12-27-3)22(15-8-10-16(11-9-15)29(32)33)35-23(21)28(14(2)30)13-18-19(25)6-5-7-20(18)26/h5-11,27H,4,12-13H2,1-3H3.
What are the key properties of ethyl 2-[acetyl-[(2,6-difluorophenyl)methyl]amino]-4-(methylaminomethyl)-5-(4-nitrophenyl)thiophene-3-carboxylate?
ethyl 2-[acetyl-[(2,6-difluorophenyl)methyl]amino]-4-(methylaminomethyl)-5-(4-nitrophenyl)thiophene-3-carboxylate has a molecular weight of 503.53 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[acetyl-[(2,6-difluorophenyl)methyl]amino]-4-(methylaminomethyl)-5-(4-nitrophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 170568314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).