4-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide

C16H11ClFN3OS — CID 11640819

IUPAC4-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide
SMILESNC(N)=NC(=O)c1cc2c(-c3ccc(F)c(Cl)c3)cccc2s1
InChIInChI=1S/C16H11ClFN3OS/c17-11-6-8(4-5-12(11)18)9-2-1-3-13-10(9)7-14(23-13)15(22)21-16(19)20/h1-7H,(H4,19,20,21,22)
InChIKeyQYCRWAFUNGYFHP-UHFFFAOYSA-N
MW347.80 g/mol
LogP3.77
Rot. Bonds2

About 4-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide

4-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide (PubChem CID 11640819) has the molecular formula C16H11ClFN3OS and a molecular weight of 347.80 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide
PubChem CID11640819
Molecular FormulaC16H11ClFN3OS
Molecular Weight347.80 g/mol
Exact Mass347.03
IUPAC Name4-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide
SMILESNC(N)=NC(=O)c1cc2c(-c3ccc(F)c(Cl)c3)cccc2s1
InChIInChI=1S/C16H11ClFN3OS/c17-11-6-8(4-5-12(11)18)9-2-1-3-13-10(9)7-14(23-13)15(22)21-16(19)20/h1-7H,(H4,19,20,21,22)
InChIKeyQYCRWAFUNGYFHP-UHFFFAOYSA-N
XLogP3.77
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide (CID 11640819) is 4-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide is NC(N)=NC(=O)c1cc2c(-c3ccc(F)c(Cl)c3)cccc2s1.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide?
The InChIKey is QYCRWAFUNGYFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFN3OS/c17-11-6-8(4-5-12(11)18)9-2-1-3-13-10(9)7-14(23-13)15(22)21-16(19)20/h1-7H,(H4,19,20,21,22).
What are the key properties of 4-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide?
4-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide has a molecular weight of 347.80 g/mol, XLogP of 3.77, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 11640819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).