N-[4-[4-[(4-chlorophenyl)methyl]-3-cyano-5-formylthiophen-2-yl]-2-pyridinyl]acetamide

C20H14ClN3O2S — CID 88589409

IUPACN-[4-[4-[(4-chlorophenyl)methyl]-3-cyano-5-formylthiophen-2-yl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(-c2sc(C=O)c(Cc3ccc(Cl)cc3)c2C#N)ccn1
InChIInChI=1S/C20H14ClN3O2S/c1-12(26)24-19-9-14(6-7-23-19)20-17(10-22)16(18(11-25)27-20)8-13-2-4-15(21)5-3-13/h2-7,9,11H,8H2,1H3,(H,23,24,26)
InChIKeyDUKDBAABTWJZHW-UHFFFAOYSA-N
MW395.87 g/mol
LogP4.70
Rot. Bonds5

About N-[4-[4-[(4-chlorophenyl)methyl]-3-cyano-5-formylthiophen-2-yl]-2-pyridinyl]acetamide

N-[4-[4-[(4-chlorophenyl)methyl]-3-cyano-5-formylthiophen-2-yl]-2-pyridinyl]acetamide (PubChem CID 88589409) has the molecular formula C20H14ClN3O2S and a molecular weight of 395.87 g/mol. Its IUPAC name is N-[4-[4-[(4-chlorophenyl)methyl]-3-cyano-5-formylthiophen-2-yl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[(4-chlorophenyl)methyl]-3-cyano-5-formylthiophen-2-yl]-2-pyridinyl]acetamide
PubChem CID88589409
Molecular FormulaC20H14ClN3O2S
Molecular Weight395.87 g/mol
Exact Mass395.05
IUPAC NameN-[4-[4-[(4-chlorophenyl)methyl]-3-cyano-5-formylthiophen-2-yl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(-c2sc(C=O)c(Cc3ccc(Cl)cc3)c2C#N)ccn1
InChIInChI=1S/C20H14ClN3O2S/c1-12(26)24-19-9-14(6-7-23-19)20-17(10-22)16(18(11-25)27-20)8-13-2-4-15(21)5-3-13/h2-7,9,11H,8H2,1H3,(H,23,24,26)
InChIKeyDUKDBAABTWJZHW-UHFFFAOYSA-N
XLogP4.70
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.87
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(4-chlorophenyl)methyl]-3-cyano-5-formylthiophen-2-yl]-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[4-[(4-chlorophenyl)methyl]-3-cyano-5-formylthiophen-2-yl]-2-pyridinyl]acetamide (CID 88589409) is N-[4-[4-[(4-chlorophenyl)methyl]-3-cyano-5-formylthiophen-2-yl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[4-[(4-chlorophenyl)methyl]-3-cyano-5-formylthiophen-2-yl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[4-[(4-chlorophenyl)methyl]-3-cyano-5-formylthiophen-2-yl]-2-pyridinyl]acetamide is CC(=O)Nc1cc(-c2sc(C=O)c(Cc3ccc(Cl)cc3)c2C#N)ccn1.
What is the InChIKey of N-[4-[4-[(4-chlorophenyl)methyl]-3-cyano-5-formylthiophen-2-yl]-2-pyridinyl]acetamide?
The InChIKey is DUKDBAABTWJZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O2S/c1-12(26)24-19-9-14(6-7-23-19)20-17(10-22)16(18(11-25)27-20)8-13-2-4-15(21)5-3-13/h2-7,9,11H,8H2,1H3,(H,23,24,26).
What are the key properties of N-[4-[4-[(4-chlorophenyl)methyl]-3-cyano-5-formylthiophen-2-yl]-2-pyridinyl]acetamide?
N-[4-[4-[(4-chlorophenyl)methyl]-3-cyano-5-formylthiophen-2-yl]-2-pyridinyl]acetamide has a molecular weight of 395.87 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(4-chlorophenyl)methyl]-3-cyano-5-formylthiophen-2-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 88589409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).