N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-1-benzofuran-6-carboxamide

C21H14Cl2N2O2 — CID 130288576

IUPACN-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-1-benzofuran-6-carboxamide
SMILESO=C(N[C@@H](c1ccc(Cl)cc1)c1ccc(Cl)cn1)c1ccc2ccoc2c1
InChIInChI=1S/C21H14Cl2N2O2/c22-16-5-3-14(4-6-16)20(18-8-7-17(23)12-24-18)25-21(26)15-2-1-13-9-10-27-19(13)11-15/h1-12,20H,(H,25,26)/t20-/m0/s1
InChIKeyJAYVOVSKZWXYHM-FQEVSTJZSA-N
MW397.26 g/mol
LogP5.65
Rot. Bonds4

About N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-1-benzofuran-6-carboxamide

N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-1-benzofuran-6-carboxamide (PubChem CID 130288576) has the molecular formula C21H14Cl2N2O2 and a molecular weight of 397.26 g/mol. Its IUPAC name is N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-1-benzofuran-6-carboxamide.

Molecular Properties

Compound NameN-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-1-benzofuran-6-carboxamide
PubChem CID130288576
Molecular FormulaC21H14Cl2N2O2
Molecular Weight397.26 g/mol
Exact Mass396.04
IUPAC NameN-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-1-benzofuran-6-carboxamide
SMILESO=C(N[C@@H](c1ccc(Cl)cc1)c1ccc(Cl)cn1)c1ccc2ccoc2c1
InChIInChI=1S/C21H14Cl2N2O2/c22-16-5-3-14(4-6-16)20(18-8-7-17(23)12-24-18)25-21(26)15-2-1-13-9-10-27-19(13)11-15/h1-12,20H,(H,25,26)/t20-/m0/s1
InChIKeyJAYVOVSKZWXYHM-FQEVSTJZSA-N
XLogP5.65
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.26
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-1-benzofuran-6-carboxamide?
The IUPAC name of N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-1-benzofuran-6-carboxamide (CID 130288576) is N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-1-benzofuran-6-carboxamide.
What is the SMILES notation for N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-1-benzofuran-6-carboxamide?
The canonical SMILES for N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-1-benzofuran-6-carboxamide is O=C(N[C@@H](c1ccc(Cl)cc1)c1ccc(Cl)cn1)c1ccc2ccoc2c1.
What is the InChIKey of N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-1-benzofuran-6-carboxamide?
The InChIKey is JAYVOVSKZWXYHM-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H14Cl2N2O2/c22-16-5-3-14(4-6-16)20(18-8-7-17(23)12-24-18)25-21(26)15-2-1-13-9-10-27-19(13)11-15/h1-12,20H,(H,25,26)/t20-/m0/s1.
What are the key properties of N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-1-benzofuran-6-carboxamide?
N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-1-benzofuran-6-carboxamide has a molecular weight of 397.26 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-1-benzofuran-6-carboxamide is sourced from PubChem (CID 130288576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).