3-(cyclohexylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)-1-benzofuran-2-carboxamide

C25H29NO5S — CID 55335238

IUPAC3-(cyclohexylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)-1-benzofuran-2-carboxamide
SMILESCOc1cc(NC(=O)c2oc3ccccc3c2CSC2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C25H29NO5S/c1-28-21-13-16(14-22(29-2)24(21)30-3)26-25(27)23-19(15-32-17-9-5-4-6-10-17)18-11-7-8-12-20(18)31-23/h7-8,11-14,17H,4-6,9-10,15H2,1-3H3,(H,26,27)
InChIKeyKTOWBRJCNJNHTB-UHFFFAOYSA-N
MW455.58 g/mol
LogP6.28
Rot. Bonds8

About 3-(cyclohexylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)-1-benzofuran-2-carboxamide

3-(cyclohexylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)-1-benzofuran-2-carboxamide (PubChem CID 55335238) has the molecular formula C25H29NO5S and a molecular weight of 455.58 g/mol. Its IUPAC name is 3-(cyclohexylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-(cyclohexylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)-1-benzofuran-2-carboxamide
PubChem CID55335238
Molecular FormulaC25H29NO5S
Molecular Weight455.58 g/mol
Exact Mass455.18
IUPAC Name3-(cyclohexylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)-1-benzofuran-2-carboxamide
SMILESCOc1cc(NC(=O)c2oc3ccccc3c2CSC2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C25H29NO5S/c1-28-21-13-16(14-22(29-2)24(21)30-3)26-25(27)23-19(15-32-17-9-5-4-6-10-17)18-11-7-8-12-20(18)31-23/h7-8,11-14,17H,4-6,9-10,15H2,1-3H3,(H,26,27)
InChIKeyKTOWBRJCNJNHTB-UHFFFAOYSA-N
XLogP6.28
TPSA69.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.58
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(cyclohexylsulfanylmethyl)-N-(2,5-dimethoxyphenyl)-1-benzofuran-2-carboxamide
CID 7962711
3-(cyclohexylsulfanylmethyl)-N-propan-2-yl-1-benzofuran-2-carboxamide
CID 27647896
3-(cyclohexylsulfanylmethyl)-N-[4-(dimethylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide
CID 26904913
3-(cyclohexylsulfanylmethyl)-N-[3-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide
CID 4255361
3-(cyclohexylsulfanylmethyl)-N-(2-fluorophenyl)-1-benzofuran-2-carboxamide
CID 3962971
3-(cyclohexylsulfanylmethyl)-N-cyclopropyl-1-benzofuran-2-carboxamide
CID 17476804
3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
CID 2478636
4-(cyclohexylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)benzamide
CID 1270421
3-(cyclohexylsulfanylmethyl)-N-(2,3,4-trifluorophenyl)-1-benzofuran-2-carboxamide
CID 2413265
N-(3,4-dimethoxyphenyl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 17438326
3-(cyclohexylsulfanylmethyl)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-benzofuran-2-carboxamide
CID 16575217
3-(cyclohexylsulfanylmethyl)-N-(2-phenylethyl)-1-benzofuran-2-carboxamide
CID 7945777

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)-1-benzofuran-2-carboxamide?
The IUPAC name of 3-(cyclohexylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)-1-benzofuran-2-carboxamide (CID 55335238) is 3-(cyclohexylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-(cyclohexylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-(cyclohexylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)-1-benzofuran-2-carboxamide is COc1cc(NC(=O)c2oc3ccccc3c2CSC2CCCCC2)cc(OC)c1OC.
What is the InChIKey of 3-(cyclohexylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)-1-benzofuran-2-carboxamide?
The InChIKey is KTOWBRJCNJNHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO5S/c1-28-21-13-16(14-22(29-2)24(21)30-3)26-25(27)23-19(15-32-17-9-5-4-6-10-17)18-11-7-8-12-20(18)31-23/h7-8,11-14,17H,4-6,9-10,15H2,1-3H3,(H,26,27).
What are the key properties of 3-(cyclohexylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)-1-benzofuran-2-carboxamide?
3-(cyclohexylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)-1-benzofuran-2-carboxamide has a molecular weight of 455.58 g/mol, XLogP of 6.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 55335238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).