2-[(2,6-difluorophenyl)methyl-(1-ethoxy-1-oxohexan-2-yl)amino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylic acid

C29H33F2N3O6S — CID 175063546

IUPAC2-[(2,6-difluorophenyl)methyl-(1-ethoxy-1-oxohexan-2-yl)amino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylic acid
SMILESCCCCC(C(=O)OCC)N(Cc1c(F)cccc1F)c1sc(-c2ccc([N+](=O)[O-])cc2)c(CN(C)C)c1C(=O)O
InChIInChI=1S/C29H33F2N3O6S/c1-5-7-11-24(29(37)40-6-2)33(17-20-22(30)9-8-10-23(20)31)27-25(28(35)36)21(16-32(3)4)26(41-27)18-12-14-19(15-13-18)34(38)39/h8-10,12-15,24H,5-7,11,16-17H2,1-4H3,(H,35,36)
InChIKeyIFPQZKCOOUAACW-UHFFFAOYSA-N
MW589.66 g/mol
LogP6.49
Rot. Bonds14

About 2-[(2,6-difluorophenyl)methyl-(1-ethoxy-1-oxohexan-2-yl)amino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylic acid

2-[(2,6-difluorophenyl)methyl-(1-ethoxy-1-oxohexan-2-yl)amino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylic acid (PubChem CID 175063546) has the molecular formula C29H33F2N3O6S and a molecular weight of 589.66 g/mol. Its IUPAC name is 2-[(2,6-difluorophenyl)methyl-(1-ethoxy-1-oxohexan-2-yl)amino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2,6-difluorophenyl)methyl-(1-ethoxy-1-oxohexan-2-yl)amino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylic acid
PubChem CID175063546
Molecular FormulaC29H33F2N3O6S
Molecular Weight589.66 g/mol
Exact Mass589.21
IUPAC Name2-[(2,6-difluorophenyl)methyl-(1-ethoxy-1-oxohexan-2-yl)amino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylic acid
SMILESCCCCC(C(=O)OCC)N(Cc1c(F)cccc1F)c1sc(-c2ccc([N+](=O)[O-])cc2)c(CN(C)C)c1C(=O)O
InChIInChI=1S/C29H33F2N3O6S/c1-5-7-11-24(29(37)40-6-2)33(17-20-22(30)9-8-10-23(20)31)27-25(28(35)36)21(16-32(3)4)26(41-27)18-12-14-19(15-13-18)34(38)39/h8-10,12-15,24H,5-7,11,16-17H2,1-4H3,(H,35,36)
InChIKeyIFPQZKCOOUAACW-UHFFFAOYSA-N
XLogP6.49
TPSA113.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.66
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-difluorophenyl)methyl-(1-ethoxy-1-oxohexan-2-yl)amino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylic acid?
The IUPAC name of 2-[(2,6-difluorophenyl)methyl-(1-ethoxy-1-oxohexan-2-yl)amino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylic acid (CID 175063546) is 2-[(2,6-difluorophenyl)methyl-(1-ethoxy-1-oxohexan-2-yl)amino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(2,6-difluorophenyl)methyl-(1-ethoxy-1-oxohexan-2-yl)amino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-[(2,6-difluorophenyl)methyl-(1-ethoxy-1-oxohexan-2-yl)amino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylic acid is CCCCC(C(=O)OCC)N(Cc1c(F)cccc1F)c1sc(-c2ccc([N+](=O)[O-])cc2)c(CN(C)C)c1C(=O)O.
What is the InChIKey of 2-[(2,6-difluorophenyl)methyl-(1-ethoxy-1-oxohexan-2-yl)amino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylic acid?
The InChIKey is IFPQZKCOOUAACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N3O6S/c1-5-7-11-24(29(37)40-6-2)33(17-20-22(30)9-8-10-23(20)31)27-25(28(35)36)21(16-32(3)4)26(41-27)18-12-14-19(15-13-18)34(38)39/h8-10,12-15,24H,5-7,11,16-17H2,1-4H3,(H,35,36).
What are the key properties of 2-[(2,6-difluorophenyl)methyl-(1-ethoxy-1-oxohexan-2-yl)amino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylic acid?
2-[(2,6-difluorophenyl)methyl-(1-ethoxy-1-oxohexan-2-yl)amino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylic acid has a molecular weight of 589.66 g/mol, XLogP of 6.49, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-difluorophenyl)methyl-(1-ethoxy-1-oxohexan-2-yl)amino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 175063546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).