5-[4-amino-3-(4-chlorophenyl)phenyl]thiophene-2-carbaldehyde

C17H12ClNOS — CID 174729623

IUPAC5-[4-amino-3-(4-chlorophenyl)phenyl]thiophene-2-carbaldehyde
SMILESNc1ccc(-c2ccc(C=O)s2)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C17H12ClNOS/c18-13-4-1-11(2-5-13)15-9-12(3-7-16(15)19)17-8-6-14(10-20)21-17/h1-10H,19H2
InChIKeyIXVZFABXBFGZBH-UHFFFAOYSA-N
MW313.81 g/mol
LogP5.13
Rot. Bonds3

About 5-[4-amino-3-(4-chlorophenyl)phenyl]thiophene-2-carbaldehyde

5-[4-amino-3-(4-chlorophenyl)phenyl]thiophene-2-carbaldehyde (PubChem CID 174729623) has the molecular formula C17H12ClNOS and a molecular weight of 313.81 g/mol. Its IUPAC name is 5-[4-amino-3-(4-chlorophenyl)phenyl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[4-amino-3-(4-chlorophenyl)phenyl]thiophene-2-carbaldehyde
PubChem CID174729623
Molecular FormulaC17H12ClNOS
Molecular Weight313.81 g/mol
Exact Mass313.03
IUPAC Name5-[4-amino-3-(4-chlorophenyl)phenyl]thiophene-2-carbaldehyde
SMILESNc1ccc(-c2ccc(C=O)s2)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C17H12ClNOS/c18-13-4-1-11(2-5-13)15-9-12(3-7-16(15)19)17-8-6-14(10-20)21-17/h1-10H,19H2
InChIKeyIXVZFABXBFGZBH-UHFFFAOYSA-N
XLogP5.13
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.81
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-3-(4-chlorophenyl)phenyl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[4-amino-3-(4-chlorophenyl)phenyl]thiophene-2-carbaldehyde (CID 174729623) is 5-[4-amino-3-(4-chlorophenyl)phenyl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[4-amino-3-(4-chlorophenyl)phenyl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[4-amino-3-(4-chlorophenyl)phenyl]thiophene-2-carbaldehyde is Nc1ccc(-c2ccc(C=O)s2)cc1-c1ccc(Cl)cc1.
What is the InChIKey of 5-[4-amino-3-(4-chlorophenyl)phenyl]thiophene-2-carbaldehyde?
The InChIKey is IXVZFABXBFGZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNOS/c18-13-4-1-11(2-5-13)15-9-12(3-7-16(15)19)17-8-6-14(10-20)21-17/h1-10H,19H2.
What are the key properties of 5-[4-amino-3-(4-chlorophenyl)phenyl]thiophene-2-carbaldehyde?
5-[4-amino-3-(4-chlorophenyl)phenyl]thiophene-2-carbaldehyde has a molecular weight of 313.81 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-3-(4-chlorophenyl)phenyl]thiophene-2-carbaldehyde is sourced from PubChem (CID 174729623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).