2-[(2,6-difluorophenyl)methylamino]-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylic acid

C19H14F2N2O4S — CID 172866686

IUPAC2-[(2,6-difluorophenyl)methylamino]-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylic acid
SMILESCc1c(-c2ccc([N+](=O)[O-])cc2)sc(NCc2c(F)cccc2F)c1C(=O)O
InChIInChI=1S/C19H14F2N2O4S/c1-10-16(19(24)25)18(22-9-13-14(20)3-2-4-15(13)21)28-17(10)11-5-7-12(8-6-11)23(26)27/h2-8,22H,9H2,1H3,(H,24,25)
InChIKeyBANAPKADVSFHHN-UHFFFAOYSA-N
MW404.39 g/mol
LogP5.22
Rot. Bonds6

About 2-[(2,6-difluorophenyl)methylamino]-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylic acid

2-[(2,6-difluorophenyl)methylamino]-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylic acid (PubChem CID 172866686) has the molecular formula C19H14F2N2O4S and a molecular weight of 404.39 g/mol. Its IUPAC name is 2-[(2,6-difluorophenyl)methylamino]-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2,6-difluorophenyl)methylamino]-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylic acid
PubChem CID172866686
Molecular FormulaC19H14F2N2O4S
Molecular Weight404.39 g/mol
Exact Mass404.06
IUPAC Name2-[(2,6-difluorophenyl)methylamino]-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylic acid
SMILESCc1c(-c2ccc([N+](=O)[O-])cc2)sc(NCc2c(F)cccc2F)c1C(=O)O
InChIInChI=1S/C19H14F2N2O4S/c1-10-16(19(24)25)18(22-9-13-14(20)3-2-4-15(13)21)28-17(10)11-5-7-12(8-6-11)23(26)27/h2-8,22H,9H2,1H3,(H,24,25)
InChIKeyBANAPKADVSFHHN-UHFFFAOYSA-N
XLogP5.22
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.39
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)methylamino]-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylic acid?
The IUPAC name of 2-[(2,6-difluorophenyl)methylamino]-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylic acid (CID 172866686) is 2-[(2,6-difluorophenyl)methylamino]-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(2,6-difluorophenyl)methylamino]-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-[(2,6-difluorophenyl)methylamino]-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylic acid is Cc1c(-c2ccc([N+](=O)[O-])cc2)sc(NCc2c(F)cccc2F)c1C(=O)O.
What is the InChIKey of 2-[(2,6-difluorophenyl)methylamino]-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylic acid?
The InChIKey is BANAPKADVSFHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N2O4S/c1-10-16(19(24)25)18(22-9-13-14(20)3-2-4-15(13)21)28-17(10)11-5-7-12(8-6-11)23(26)27/h2-8,22H,9H2,1H3,(H,24,25).
What are the key properties of 2-[(2,6-difluorophenyl)methylamino]-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylic acid?
2-[(2,6-difluorophenyl)methylamino]-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylic acid has a molecular weight of 404.39 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-difluorophenyl)methylamino]-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 172866686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).