tert-butyl 4-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylate

C24H22Cl2FNO3S — CID 58417689

IUPACtert-butyl 4-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)C(F)Cc1ccccc1Cl
InChIInChI=1S/C24H22Cl2FNO3S/c1-24(2,3)31-23(30)20-17(14-8-10-16(25)11-9-14)13-32-22(20)28-21(29)19(27)12-15-6-4-5-7-18(15)26/h4-11,13,19H,12H2,1-3H3,(H,28,29)
InChIKeyJQXMKGRIABHBDP-UHFFFAOYSA-N
MW494.42 g/mol
LogP7.20
Rot. Bonds6

About tert-butyl 4-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylate

tert-butyl 4-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylate (PubChem CID 58417689) has the molecular formula C24H22Cl2FNO3S and a molecular weight of 494.42 g/mol. Its IUPAC name is tert-butyl 4-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylate
PubChem CID58417689
Molecular FormulaC24H22Cl2FNO3S
Molecular Weight494.42 g/mol
Exact Mass493.07
IUPAC Nametert-butyl 4-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)C(F)Cc1ccccc1Cl
InChIInChI=1S/C24H22Cl2FNO3S/c1-24(2,3)31-23(30)20-17(14-8-10-16(25)11-9-14)13-32-22(20)28-21(29)19(27)12-15-6-4-5-7-18(15)26/h4-11,13,19H,12H2,1-3H3,(H,28,29)
InChIKeyJQXMKGRIABHBDP-UHFFFAOYSA-N
XLogP7.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.42
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylate?
The IUPAC name of tert-butyl 4-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylate (CID 58417689) is tert-butyl 4-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylate?
The canonical SMILES for tert-butyl 4-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylate is CC(C)(C)OC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)C(F)Cc1ccccc1Cl.
What is the InChIKey of tert-butyl 4-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylate?
The InChIKey is JQXMKGRIABHBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2FNO3S/c1-24(2,3)31-23(30)20-17(14-8-10-16(25)11-9-14)13-32-22(20)28-21(29)19(27)12-15-6-4-5-7-18(15)26/h4-11,13,19H,12H2,1-3H3,(H,28,29).
What are the key properties of tert-butyl 4-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylate?
tert-butyl 4-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylate has a molecular weight of 494.42 g/mol, XLogP of 7.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-chlorophenyl)-2-[[3-(2-chlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 58417689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).