N-benzhydryl-3-(benzylsulfanylmethyl)-1-benzofuran-2-carboxamide

C30H25NO2S — CID 2451090

IUPACN-benzhydryl-3-(benzylsulfanylmethyl)-1-benzofuran-2-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccccc1)c1oc2ccccc2c1CSCc1ccccc1
InChIInChI=1S/C30H25NO2S/c32-30(31-28(23-14-6-2-7-15-23)24-16-8-3-9-17-24)29-26(25-18-10-11-19-27(25)33-29)21-34-20-22-12-4-1-5-13-22/h1-19,28H,20-21H2,(H,31,32)
InChIKeyVPKIQMFBXRYDRE-UHFFFAOYSA-N
MW463.60 g/mol
LogP7.39
Rot. Bonds8

About N-benzhydryl-3-(benzylsulfanylmethyl)-1-benzofuran-2-carboxamide

N-benzhydryl-3-(benzylsulfanylmethyl)-1-benzofuran-2-carboxamide (PubChem CID 2451090) has the molecular formula C30H25NO2S and a molecular weight of 463.60 g/mol. Its IUPAC name is N-benzhydryl-3-(benzylsulfanylmethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-benzhydryl-3-(benzylsulfanylmethyl)-1-benzofuran-2-carboxamide
PubChem CID2451090
Molecular FormulaC30H25NO2S
Molecular Weight463.60 g/mol
Exact Mass463.16
IUPAC NameN-benzhydryl-3-(benzylsulfanylmethyl)-1-benzofuran-2-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccccc1)c1oc2ccccc2c1CSCc1ccccc1
InChIInChI=1S/C30H25NO2S/c32-30(31-28(23-14-6-2-7-15-23)24-16-8-3-9-17-24)29-26(25-18-10-11-19-27(25)33-29)21-34-20-22-12-4-1-5-13-22/h1-19,28H,20-21H2,(H,31,32)
InChIKeyVPKIQMFBXRYDRE-UHFFFAOYSA-N
XLogP7.39
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.60
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N'-benzoyl-3-(benzylsulfanylmethyl)-1-benzofuran-2-carbohydrazide
CID 8881063
N'-[3-(benzylsulfanylmethyl)-1-benzofuran-2-carbonyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 5031359
3-(propylsulfanylmethyl)-1-benzofuran-2-carbohydrazide
CID 63581746
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-(benzylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 8526834
3-(cyclohexylsulfanylmethyl)-N-propan-2-yl-1-benzofuran-2-carboxamide
CID 27647896
3-(2-methylbutylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
CID 107746310
3-(phenoxymethyl)-N-propan-2-yl-1-benzofuran-2-carboxamide
CID 7661645
N-(2-amino-1-cyclopropylethyl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 119614460
3-(butan-2-ylsulfanylmethyl)-1-benzofuran-2-carbohydrazide
CID 63580272
N-(2-amino-1-cyclopropylethyl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide;hydrochloride
CID 119614459
N-benzhydryl-1-benzofuran-2-carboxamide
CID 880613
3-methyl-N-(1-phenylethyl)-1-benzofuran-2-carboxamide
CID 4570219

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-3-(benzylsulfanylmethyl)-1-benzofuran-2-carboxamide?
The IUPAC name of N-benzhydryl-3-(benzylsulfanylmethyl)-1-benzofuran-2-carboxamide (CID 2451090) is N-benzhydryl-3-(benzylsulfanylmethyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-benzhydryl-3-(benzylsulfanylmethyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for N-benzhydryl-3-(benzylsulfanylmethyl)-1-benzofuran-2-carboxamide is O=C(NC(c1ccccc1)c1ccccc1)c1oc2ccccc2c1CSCc1ccccc1.
What is the InChIKey of N-benzhydryl-3-(benzylsulfanylmethyl)-1-benzofuran-2-carboxamide?
The InChIKey is VPKIQMFBXRYDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25NO2S/c32-30(31-28(23-14-6-2-7-15-23)24-16-8-3-9-17-24)29-26(25-18-10-11-19-27(25)33-29)21-34-20-22-12-4-1-5-13-22/h1-19,28H,20-21H2,(H,31,32).
What are the key properties of N-benzhydryl-3-(benzylsulfanylmethyl)-1-benzofuran-2-carboxamide?
N-benzhydryl-3-(benzylsulfanylmethyl)-1-benzofuran-2-carboxamide has a molecular weight of 463.60 g/mol, XLogP of 7.39, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-3-(benzylsulfanylmethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 2451090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).