3-(cyclohexylsulfanylmethyl)-N-(2,5-dimethoxyphenyl)-1-benzofuran-2-carboxamide

C24H27NO4S — CID 7962711

IUPAC3-(cyclohexylsulfanylmethyl)-N-(2,5-dimethoxyphenyl)-1-benzofuran-2-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)c2oc3ccccc3c2CSC2CCCCC2)c1
InChIInChI=1S/C24H27NO4S/c1-27-16-12-13-22(28-2)20(14-16)25-24(26)23-19(15-30-17-8-4-3-5-9-17)18-10-6-7-11-21(18)29-23/h6-7,10-14,17H,3-5,8-9,15H2,1-2H3,(H,25,26)
InChIKeyPCMZXKAWQWZHAE-UHFFFAOYSA-N
MW425.55 g/mol
LogP6.27
Rot. Bonds7

About 3-(cyclohexylsulfanylmethyl)-N-(2,5-dimethoxyphenyl)-1-benzofuran-2-carboxamide

3-(cyclohexylsulfanylmethyl)-N-(2,5-dimethoxyphenyl)-1-benzofuran-2-carboxamide (PubChem CID 7962711) has the molecular formula C24H27NO4S and a molecular weight of 425.55 g/mol. Its IUPAC name is 3-(cyclohexylsulfanylmethyl)-N-(2,5-dimethoxyphenyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-(cyclohexylsulfanylmethyl)-N-(2,5-dimethoxyphenyl)-1-benzofuran-2-carboxamide
PubChem CID7962711
Molecular FormulaC24H27NO4S
Molecular Weight425.55 g/mol
Exact Mass425.17
IUPAC Name3-(cyclohexylsulfanylmethyl)-N-(2,5-dimethoxyphenyl)-1-benzofuran-2-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)c2oc3ccccc3c2CSC2CCCCC2)c1
InChIInChI=1S/C24H27NO4S/c1-27-16-12-13-22(28-2)20(14-16)25-24(26)23-19(15-30-17-8-4-3-5-9-17)18-10-6-7-11-21(18)29-23/h6-7,10-14,17H,3-5,8-9,15H2,1-2H3,(H,25,26)
InChIKeyPCMZXKAWQWZHAE-UHFFFAOYSA-N
XLogP6.27
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.55
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(cyclohexylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)-1-benzofuran-2-carboxamide
CID 55335238
3-(cyclohexylsulfanylmethyl)-N-propan-2-yl-1-benzofuran-2-carboxamide
CID 27647896
3-(cyclohexylsulfanylmethyl)-N-(2-fluorophenyl)-1-benzofuran-2-carboxamide
CID 3962971
3-(cyclohexylsulfanylmethyl)-N-(2,3,4-trifluorophenyl)-1-benzofuran-2-carboxamide
CID 2413265
3-(cyclohexylsulfanylmethyl)-N-cyclopropyl-1-benzofuran-2-carboxamide
CID 17476804
3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
CID 2478636
3-(cyclohexylsulfanylmethyl)-N-[4-(dimethylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide
CID 26904913
3-(cyclohexylsulfanylmethyl)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-benzofuran-2-carboxamide
CID 16575217
3-(cyclohexylsulfanylmethyl)-N-[3-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide
CID 4255361
3-[(2-cyclopentylacetyl)amino]-N-(2,4-dimethoxyphenyl)-1-benzofuran-2-carboxamide
CID 7160217
3-(cyclohexylsulfanylmethyl)-N-(2-phenylethyl)-1-benzofuran-2-carboxamide
CID 7945777
1-[4-(cyclohexylamino)-2-oxochromen-3-yl]-3-(2,5-dimethoxyphenyl)urea
CID 22433735

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylsulfanylmethyl)-N-(2,5-dimethoxyphenyl)-1-benzofuran-2-carboxamide?
The IUPAC name of 3-(cyclohexylsulfanylmethyl)-N-(2,5-dimethoxyphenyl)-1-benzofuran-2-carboxamide (CID 7962711) is 3-(cyclohexylsulfanylmethyl)-N-(2,5-dimethoxyphenyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-(cyclohexylsulfanylmethyl)-N-(2,5-dimethoxyphenyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-(cyclohexylsulfanylmethyl)-N-(2,5-dimethoxyphenyl)-1-benzofuran-2-carboxamide is COc1ccc(OC)c(NC(=O)c2oc3ccccc3c2CSC2CCCCC2)c1.
What is the InChIKey of 3-(cyclohexylsulfanylmethyl)-N-(2,5-dimethoxyphenyl)-1-benzofuran-2-carboxamide?
The InChIKey is PCMZXKAWQWZHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4S/c1-27-16-12-13-22(28-2)20(14-16)25-24(26)23-19(15-30-17-8-4-3-5-9-17)18-10-6-7-11-21(18)29-23/h6-7,10-14,17H,3-5,8-9,15H2,1-2H3,(H,25,26).
What are the key properties of 3-(cyclohexylsulfanylmethyl)-N-(2,5-dimethoxyphenyl)-1-benzofuran-2-carboxamide?
3-(cyclohexylsulfanylmethyl)-N-(2,5-dimethoxyphenyl)-1-benzofuran-2-carboxamide has a molecular weight of 425.55 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylsulfanylmethyl)-N-(2,5-dimethoxyphenyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 7962711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).