4-amino-5-(5-chlorothiophene-2-carbonyl)-2-(2-fluoroanilino)thiophene-3-carbonitrile

C16H9ClFN3OS2 — CID 155540962

IUPAC4-amino-5-(5-chlorothiophene-2-carbonyl)-2-(2-fluoroanilino)thiophene-3-carbonitrile
SMILESN#Cc1c(Nc2ccccc2F)sc(C(=O)c2ccc(Cl)s2)c1N
InChIInChI=1S/C16H9ClFN3OS2/c17-12-6-5-11(23-12)14(22)15-13(20)8(7-19)16(24-15)21-10-4-2-1-3-9(10)18/h1-6,21H,20H2
InChIKeySMPNBKHWJFZOTE-UHFFFAOYSA-N
MW377.85 g/mol
LogP5.03
Rot. Bonds4

About 4-amino-5-(5-chlorothiophene-2-carbonyl)-2-(2-fluoroanilino)thiophene-3-carbonitrile

4-amino-5-(5-chlorothiophene-2-carbonyl)-2-(2-fluoroanilino)thiophene-3-carbonitrile (PubChem CID 155540962) has the molecular formula C16H9ClFN3OS2 and a molecular weight of 377.85 g/mol. Its IUPAC name is 4-amino-5-(5-chlorothiophene-2-carbonyl)-2-(2-fluoroanilino)thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-amino-5-(5-chlorothiophene-2-carbonyl)-2-(2-fluoroanilino)thiophene-3-carbonitrile
PubChem CID155540962
Molecular FormulaC16H9ClFN3OS2
Molecular Weight377.85 g/mol
Exact Mass376.99
IUPAC Name4-amino-5-(5-chlorothiophene-2-carbonyl)-2-(2-fluoroanilino)thiophene-3-carbonitrile
SMILESN#Cc1c(Nc2ccccc2F)sc(C(=O)c2ccc(Cl)s2)c1N
InChIInChI=1S/C16H9ClFN3OS2/c17-12-6-5-11(23-12)14(22)15-13(20)8(7-19)16(24-15)21-10-4-2-1-3-9(10)18/h1-6,21H,20H2
InChIKeySMPNBKHWJFZOTE-UHFFFAOYSA-N
XLogP5.03
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.85
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_B(12)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(5-chlorothiophene-2-carbonyl)-2-(2-fluoroanilino)thiophene-3-carbonitrile?
The IUPAC name of 4-amino-5-(5-chlorothiophene-2-carbonyl)-2-(2-fluoroanilino)thiophene-3-carbonitrile (CID 155540962) is 4-amino-5-(5-chlorothiophene-2-carbonyl)-2-(2-fluoroanilino)thiophene-3-carbonitrile.
What is the SMILES notation for 4-amino-5-(5-chlorothiophene-2-carbonyl)-2-(2-fluoroanilino)thiophene-3-carbonitrile?
The canonical SMILES for 4-amino-5-(5-chlorothiophene-2-carbonyl)-2-(2-fluoroanilino)thiophene-3-carbonitrile is N#Cc1c(Nc2ccccc2F)sc(C(=O)c2ccc(Cl)s2)c1N.
What is the InChIKey of 4-amino-5-(5-chlorothiophene-2-carbonyl)-2-(2-fluoroanilino)thiophene-3-carbonitrile?
The InChIKey is SMPNBKHWJFZOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClFN3OS2/c17-12-6-5-11(23-12)14(22)15-13(20)8(7-19)16(24-15)21-10-4-2-1-3-9(10)18/h1-6,21H,20H2.
What are the key properties of 4-amino-5-(5-chlorothiophene-2-carbonyl)-2-(2-fluoroanilino)thiophene-3-carbonitrile?
4-amino-5-(5-chlorothiophene-2-carbonyl)-2-(2-fluoroanilino)thiophene-3-carbonitrile has a molecular weight of 377.85 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(5-chlorothiophene-2-carbonyl)-2-(2-fluoroanilino)thiophene-3-carbonitrile is sourced from PubChem (CID 155540962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).