1-[5-(5-amino-2-fluorophenyl)thiophen-2-yl]-2-(3-chloro-4-fluoroanilino)ethanone

C18H13ClF2N2OS — CID 68675791

IUPAC1-[5-(5-amino-2-fluorophenyl)thiophen-2-yl]-2-(3-chloro-4-fluoroanilino)ethanone
SMILESNc1ccc(F)c(-c2ccc(C(=O)CNc3ccc(F)c(Cl)c3)s2)c1
InChIInChI=1S/C18H13ClF2N2OS/c19-13-8-11(2-4-15(13)21)23-9-16(24)18-6-5-17(25-18)12-7-10(22)1-3-14(12)20/h1-8,23H,9,22H2
InChIKeySFNXOAHNRXNPKV-UHFFFAOYSA-N
MW378.83 g/mol
LogP5.22
Rot. Bonds5

About 1-[5-(5-amino-2-fluorophenyl)thiophen-2-yl]-2-(3-chloro-4-fluoroanilino)ethanone

1-[5-(5-amino-2-fluorophenyl)thiophen-2-yl]-2-(3-chloro-4-fluoroanilino)ethanone (PubChem CID 68675791) has the molecular formula C18H13ClF2N2OS and a molecular weight of 378.83 g/mol. Its IUPAC name is 1-[5-(5-amino-2-fluorophenyl)thiophen-2-yl]-2-(3-chloro-4-fluoroanilino)ethanone.

Molecular Properties

Compound Name1-[5-(5-amino-2-fluorophenyl)thiophen-2-yl]-2-(3-chloro-4-fluoroanilino)ethanone
PubChem CID68675791
Molecular FormulaC18H13ClF2N2OS
Molecular Weight378.83 g/mol
Exact Mass378.04
IUPAC Name1-[5-(5-amino-2-fluorophenyl)thiophen-2-yl]-2-(3-chloro-4-fluoroanilino)ethanone
SMILESNc1ccc(F)c(-c2ccc(C(=O)CNc3ccc(F)c(Cl)c3)s2)c1
InChIInChI=1S/C18H13ClF2N2OS/c19-13-8-11(2-4-15(13)21)23-9-16(24)18-6-5-17(25-18)12-7-10(22)1-3-14(12)20/h1-8,23H,9,22H2
InChIKeySFNXOAHNRXNPKV-UHFFFAOYSA-N
XLogP5.22
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.83
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(5-amino-2-fluorophenyl)thiophen-2-yl]-2-(3-chloro-4-fluoroanilino)ethanone?
The IUPAC name of 1-[5-(5-amino-2-fluorophenyl)thiophen-2-yl]-2-(3-chloro-4-fluoroanilino)ethanone (CID 68675791) is 1-[5-(5-amino-2-fluorophenyl)thiophen-2-yl]-2-(3-chloro-4-fluoroanilino)ethanone.
What is the SMILES notation for 1-[5-(5-amino-2-fluorophenyl)thiophen-2-yl]-2-(3-chloro-4-fluoroanilino)ethanone?
The canonical SMILES for 1-[5-(5-amino-2-fluorophenyl)thiophen-2-yl]-2-(3-chloro-4-fluoroanilino)ethanone is Nc1ccc(F)c(-c2ccc(C(=O)CNc3ccc(F)c(Cl)c3)s2)c1.
What is the InChIKey of 1-[5-(5-amino-2-fluorophenyl)thiophen-2-yl]-2-(3-chloro-4-fluoroanilino)ethanone?
The InChIKey is SFNXOAHNRXNPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF2N2OS/c19-13-8-11(2-4-15(13)21)23-9-16(24)18-6-5-17(25-18)12-7-10(22)1-3-14(12)20/h1-8,23H,9,22H2.
What are the key properties of 1-[5-(5-amino-2-fluorophenyl)thiophen-2-yl]-2-(3-chloro-4-fluoroanilino)ethanone?
1-[5-(5-amino-2-fluorophenyl)thiophen-2-yl]-2-(3-chloro-4-fluoroanilino)ethanone has a molecular weight of 378.83 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5-amino-2-fluorophenyl)thiophen-2-yl]-2-(3-chloro-4-fluoroanilino)ethanone is sourced from PubChem (CID 68675791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).