N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]benzamide

C25H14Cl2N6OS — CID 46866063

IUPACN-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]benzamide
SMILESN#Cc1c(-c2ccnc(NC(=O)c3ccccc3)c2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H14Cl2N6OS/c26-16-6-7-17(19(27)11-16)21-18(12-28)22(35-23(21)24-30-13-31-33-24)15-8-9-29-20(10-15)32-25(34)14-4-2-1-3-5-14/h1-11,13H,(H,29,32,34)(H,30,31,33)
InChIKeyRWINIJZFYAELDF-UHFFFAOYSA-N
MW517.40 g/mol
LogP6.69
Rot. Bonds5

About N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]benzamide

N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]benzamide (PubChem CID 46866063) has the molecular formula C25H14Cl2N6OS and a molecular weight of 517.40 g/mol. Its IUPAC name is N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]benzamide
PubChem CID46866063
Molecular FormulaC25H14Cl2N6OS
Molecular Weight517.40 g/mol
Exact Mass516.03
IUPAC NameN-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]benzamide
SMILESN#Cc1c(-c2ccnc(NC(=O)c3ccccc3)c2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H14Cl2N6OS/c26-16-6-7-17(19(27)11-16)21-18(12-28)22(35-23(21)24-30-13-31-33-24)15-8-9-29-20(10-15)32-25(34)14-4-2-1-3-5-14/h1-11,13H,(H,29,32,34)(H,30,31,33)
InChIKeyRWINIJZFYAELDF-UHFFFAOYSA-N
XLogP6.69
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.40
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]benzamide?
The IUPAC name of N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]benzamide (CID 46866063) is N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]benzamide.
What is the SMILES notation for N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]benzamide?
The canonical SMILES for N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]benzamide is N#Cc1c(-c2ccnc(NC(=O)c3ccccc3)c2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]benzamide?
The InChIKey is RWINIJZFYAELDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14Cl2N6OS/c26-16-6-7-17(19(27)11-16)21-18(12-28)22(35-23(21)24-30-13-31-33-24)15-8-9-29-20(10-15)32-25(34)14-4-2-1-3-5-14/h1-11,13H,(H,29,32,34)(H,30,31,33).
What are the key properties of N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]benzamide?
N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]benzamide has a molecular weight of 517.40 g/mol, XLogP of 6.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]benzamide is sourced from PubChem (CID 46866063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).