N-[(3-phenoxyphenyl)sulfanylcarbamoyl]-1-benzofuran-2-carboxamide

C22H16N2O4S — CID 87657495

IUPACN-[(3-phenoxyphenyl)sulfanylcarbamoyl]-1-benzofuran-2-carboxamide
SMILESO=C(NSc1cccc(Oc2ccccc2)c1)NC(=O)c1cc2ccccc2o1
InChIInChI=1S/C22H16N2O4S/c25-21(20-13-15-7-4-5-12-19(15)28-20)23-22(26)24-29-18-11-6-10-17(14-18)27-16-8-2-1-3-9-16/h1-14H,(H2,23,24,25,26)
InChIKeyRQJYDVHQOUOFTO-UHFFFAOYSA-N
MW404.45 g/mol
LogP5.37
Rot. Bonds5

About N-[(3-phenoxyphenyl)sulfanylcarbamoyl]-1-benzofuran-2-carboxamide

N-[(3-phenoxyphenyl)sulfanylcarbamoyl]-1-benzofuran-2-carboxamide (PubChem CID 87657495) has the molecular formula C22H16N2O4S and a molecular weight of 404.45 g/mol. Its IUPAC name is N-[(3-phenoxyphenyl)sulfanylcarbamoyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(3-phenoxyphenyl)sulfanylcarbamoyl]-1-benzofuran-2-carboxamide
PubChem CID87657495
Molecular FormulaC22H16N2O4S
Molecular Weight404.45 g/mol
Exact Mass404.08
IUPAC NameN-[(3-phenoxyphenyl)sulfanylcarbamoyl]-1-benzofuran-2-carboxamide
SMILESO=C(NSc1cccc(Oc2ccccc2)c1)NC(=O)c1cc2ccccc2o1
InChIInChI=1S/C22H16N2O4S/c25-21(20-13-15-7-4-5-12-19(15)28-20)23-22(26)24-29-18-11-6-10-17(14-18)27-16-8-2-1-3-9-16/h1-14H,(H2,23,24,25,26)
InChIKeyRQJYDVHQOUOFTO-UHFFFAOYSA-N
XLogP5.37
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.45
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-phenoxyphenyl)sulfanylcarbamoyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(3-phenoxyphenyl)sulfanylcarbamoyl]-1-benzofuran-2-carboxamide (CID 87657495) is N-[(3-phenoxyphenyl)sulfanylcarbamoyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(3-phenoxyphenyl)sulfanylcarbamoyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(3-phenoxyphenyl)sulfanylcarbamoyl]-1-benzofuran-2-carboxamide is O=C(NSc1cccc(Oc2ccccc2)c1)NC(=O)c1cc2ccccc2o1.
What is the InChIKey of N-[(3-phenoxyphenyl)sulfanylcarbamoyl]-1-benzofuran-2-carboxamide?
The InChIKey is RQJYDVHQOUOFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O4S/c25-21(20-13-15-7-4-5-12-19(15)28-20)23-22(26)24-29-18-11-6-10-17(14-18)27-16-8-2-1-3-9-16/h1-14H,(H2,23,24,25,26).
What are the key properties of N-[(3-phenoxyphenyl)sulfanylcarbamoyl]-1-benzofuran-2-carboxamide?
N-[(3-phenoxyphenyl)sulfanylcarbamoyl]-1-benzofuran-2-carboxamide has a molecular weight of 404.45 g/mol, XLogP of 5.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-phenoxyphenyl)sulfanylcarbamoyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 87657495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).