N-[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-5-fluoro-2-pyridinyl]acetamide

C20H11Cl2FN6OS — CID 58094735

IUPACN-[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-5-fluoro-2-pyridinyl]acetamide
SMILES[C-]#[N+]c1c(-c2cc(NC(C)=O)ncc2F)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H11Cl2FN6OS/c1-9(30)28-15-6-12(14(23)7-25-15)18-17(24-2)16(11-4-3-10(21)5-13(11)22)19(31-18)20-26-8-27-29-20/h3-8H,1H3,(H,25,28,30)(H,26,27,29)
InChIKeySAVUTVRHPFGAGE-UHFFFAOYSA-N
MW473.32 g/mol
LogP6.22
Rot. Bonds4

About N-[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-5-fluoro-2-pyridinyl]acetamide

N-[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-5-fluoro-2-pyridinyl]acetamide (PubChem CID 58094735) has the molecular formula C20H11Cl2FN6OS and a molecular weight of 473.32 g/mol. Its IUPAC name is N-[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-5-fluoro-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-5-fluoro-2-pyridinyl]acetamide
PubChem CID58094735
Molecular FormulaC20H11Cl2FN6OS
Molecular Weight473.32 g/mol
Exact Mass472.01
IUPAC NameN-[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-5-fluoro-2-pyridinyl]acetamide
SMILES[C-]#[N+]c1c(-c2cc(NC(C)=O)ncc2F)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H11Cl2FN6OS/c1-9(30)28-15-6-12(14(23)7-25-15)18-17(24-2)16(11-4-3-10(21)5-13(11)22)19(31-18)20-26-8-27-29-20/h3-8H,1H3,(H,25,28,30)(H,26,27,29)
InChIKeySAVUTVRHPFGAGE-UHFFFAOYSA-N
XLogP6.22
TPSA87.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.32
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-5-fluoro-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-5-fluoro-2-pyridinyl]acetamide (CID 58094735) is N-[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-5-fluoro-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-5-fluoro-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-5-fluoro-2-pyridinyl]acetamide is [C-]#[N+]c1c(-c2cc(NC(C)=O)ncc2F)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-5-fluoro-2-pyridinyl]acetamide?
The InChIKey is SAVUTVRHPFGAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl2FN6OS/c1-9(30)28-15-6-12(14(23)7-25-15)18-17(24-2)16(11-4-3-10(21)5-13(11)22)19(31-18)20-26-8-27-29-20/h3-8H,1H3,(H,25,28,30)(H,26,27,29).
What are the key properties of N-[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-5-fluoro-2-pyridinyl]acetamide?
N-[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-5-fluoro-2-pyridinyl]acetamide has a molecular weight of 473.32 g/mol, XLogP of 6.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-5-fluoro-2-pyridinyl]acetamide is sourced from PubChem (CID 58094735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).