ethyl 2-[(2,6-difluorophenyl)methyl-methylamino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylate;2,2,2-trifluoroacetaldehyde

C26H26F5N3O5S — CID 170568326

IUPACethyl 2-[(2,6-difluorophenyl)methyl-methylamino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylate;2,2,2-trifluoroacetaldehyde
SMILESCCOC(=O)c1c(N(C)Cc2c(F)cccc2F)sc(-c2ccc([N+](=O)[O-])cc2)c1CN(C)C.O=CC(F)(F)F
InChIInChI=1S/C24H25F2N3O4S.C2HF3O/c1-5-33-24(30)21-18(13-27(2)3)22(15-9-11-16(12-10-15)29(31)32)34-23(21)28(4)14-17-19(25)7-6-8-20(17)26;3-2(4,5)1-6/h6-12H,5,13-14H2,1-4H3;1H
InChIKeyVGKFNRVBNGCTDD-UHFFFAOYSA-N
MW587.57 g/mol
LogP6.22
Rot. Bonds9

About ethyl 2-[(2,6-difluorophenyl)methyl-methylamino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylate;2,2,2-trifluoroacetaldehyde

ethyl 2-[(2,6-difluorophenyl)methyl-methylamino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylate;2,2,2-trifluoroacetaldehyde (PubChem CID 170568326) has the molecular formula C26H26F5N3O5S and a molecular weight of 587.57 g/mol. Its IUPAC name is ethyl 2-[(2,6-difluorophenyl)methyl-methylamino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylate;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Nameethyl 2-[(2,6-difluorophenyl)methyl-methylamino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylate;2,2,2-trifluoroacetaldehyde
PubChem CID170568326
Molecular FormulaC26H26F5N3O5S
Molecular Weight587.57 g/mol
Exact Mass587.15
IUPAC Nameethyl 2-[(2,6-difluorophenyl)methyl-methylamino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylate;2,2,2-trifluoroacetaldehyde
SMILESCCOC(=O)c1c(N(C)Cc2c(F)cccc2F)sc(-c2ccc([N+](=O)[O-])cc2)c1CN(C)C.O=CC(F)(F)F
InChIInChI=1S/C24H25F2N3O4S.C2HF3O/c1-5-33-24(30)21-18(13-27(2)3)22(15-9-11-16(12-10-15)29(31)32)34-23(21)28(4)14-17-19(25)7-6-8-20(17)26;3-2(4,5)1-6/h6-12H,5,13-14H2,1-4H3;1H
InChIKeyVGKFNRVBNGCTDD-UHFFFAOYSA-N
XLogP6.22
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.57
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[(2,6-difluorophenyl)methyl-methylamino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylate;2,2,2-trifluoroacetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,6-difluorophenyl)methyl-methylamino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylate;2,2,2-trifluoroacetaldehyde?
The IUPAC name of ethyl 2-[(2,6-difluorophenyl)methyl-methylamino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylate;2,2,2-trifluoroacetaldehyde (CID 170568326) is ethyl 2-[(2,6-difluorophenyl)methyl-methylamino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylate;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for ethyl 2-[(2,6-difluorophenyl)methyl-methylamino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylate;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for ethyl 2-[(2,6-difluorophenyl)methyl-methylamino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylate;2,2,2-trifluoroacetaldehyde is CCOC(=O)c1c(N(C)Cc2c(F)cccc2F)sc(-c2ccc([N+](=O)[O-])cc2)c1CN(C)C.O=CC(F)(F)F.
What is the InChIKey of ethyl 2-[(2,6-difluorophenyl)methyl-methylamino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylate;2,2,2-trifluoroacetaldehyde?
The InChIKey is VGKFNRVBNGCTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N3O4S.C2HF3O/c1-5-33-24(30)21-18(13-27(2)3)22(15-9-11-16(12-10-15)29(31)32)34-23(21)28(4)14-17-19(25)7-6-8-20(17)26;3-2(4,5)1-6/h6-12H,5,13-14H2,1-4H3;1H.
What are the key properties of ethyl 2-[(2,6-difluorophenyl)methyl-methylamino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylate;2,2,2-trifluoroacetaldehyde?
ethyl 2-[(2,6-difluorophenyl)methyl-methylamino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylate;2,2,2-trifluoroacetaldehyde has a molecular weight of 587.57 g/mol, XLogP of 6.22, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,6-difluorophenyl)methyl-methylamino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylate;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 170568326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).