N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-5-(1,1-dioxothiolan-2-yl)-1-benzothiophene-2-carboxamide

C24H18Cl2N2O4S2 — CID 131983884

IUPACN-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-5-(1,1-dioxothiolan-2-yl)-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1cc(Cl)nc(Oc2ccc(Cl)cc2)c1)c1cc2cc(C3CCCS3(=O)=O)ccc2s1
InChIInChI=1S/C24H18Cl2N2O4S2/c25-16-4-6-18(7-5-16)32-23-13-17(12-22(26)28-23)27-24(29)20-11-15-10-14(3-8-19(15)33-20)21-2-1-9-34(21,30)31/h3-8,10-13,21H,1-2,9H2,(H,27,28,29)
InChIKeyWEPHGORAWFSVBT-UHFFFAOYSA-N
MW533.46 g/mol
LogP6.90
Rot. Bonds5

About N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-5-(1,1-dioxothiolan-2-yl)-1-benzothiophene-2-carboxamide

N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-5-(1,1-dioxothiolan-2-yl)-1-benzothiophene-2-carboxamide (PubChem CID 131983884) has the molecular formula C24H18Cl2N2O4S2 and a molecular weight of 533.46 g/mol. Its IUPAC name is N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-5-(1,1-dioxothiolan-2-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-5-(1,1-dioxothiolan-2-yl)-1-benzothiophene-2-carboxamide
PubChem CID131983884
Molecular FormulaC24H18Cl2N2O4S2
Molecular Weight533.46 g/mol
Exact Mass532.01
IUPAC NameN-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-5-(1,1-dioxothiolan-2-yl)-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1cc(Cl)nc(Oc2ccc(Cl)cc2)c1)c1cc2cc(C3CCCS3(=O)=O)ccc2s1
InChIInChI=1S/C24H18Cl2N2O4S2/c25-16-4-6-18(7-5-16)32-23-13-17(12-22(26)28-23)27-24(29)20-11-15-10-14(3-8-19(15)33-20)21-2-1-9-34(21,30)31/h3-8,10-13,21H,1-2,9H2,(H,27,28,29)
InChIKeyWEPHGORAWFSVBT-UHFFFAOYSA-N
XLogP6.90
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.46
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-5-(1,1-dioxothiolan-2-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-5-(1,1-dioxothiolan-2-yl)-1-benzothiophene-2-carboxamide (CID 131983884) is N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-5-(1,1-dioxothiolan-2-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-5-(1,1-dioxothiolan-2-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-5-(1,1-dioxothiolan-2-yl)-1-benzothiophene-2-carboxamide is O=C(Nc1cc(Cl)nc(Oc2ccc(Cl)cc2)c1)c1cc2cc(C3CCCS3(=O)=O)ccc2s1.
What is the InChIKey of N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-5-(1,1-dioxothiolan-2-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is WEPHGORAWFSVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2N2O4S2/c25-16-4-6-18(7-5-16)32-23-13-17(12-22(26)28-23)27-24(29)20-11-15-10-14(3-8-19(15)33-20)21-2-1-9-34(21,30)31/h3-8,10-13,21H,1-2,9H2,(H,27,28,29).
What are the key properties of N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-5-(1,1-dioxothiolan-2-yl)-1-benzothiophene-2-carboxamide?
N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-5-(1,1-dioxothiolan-2-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 533.46 g/mol, XLogP of 6.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-6-(4-chlorophenoxy)-4-pyridinyl]-5-(1,1-dioxothiolan-2-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 131983884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).