ethane;ethyl 2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propylsulfanyl]acetate

C28H35NO5S — CID 145061898

IUPACethane;ethyl 2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propylsulfanyl]acetate
SMILESCC.CCOC(=O)CSCCCOc1ccccc1CN(C)C(=O)c1ccc(-c2ccco2)cc1
InChIInChI=1S/C26H29NO5S.C2H6/c1-3-30-25(28)19-33-17-7-16-32-24-9-5-4-8-22(24)18-27(2)26(29)21-13-11-20(12-14-21)23-10-6-15-31-23;1-2/h4-6,8-15H,3,7,16-19H2,1-2H3;1-2H3
InChIKeyWFPKTDPVHKVZIR-UHFFFAOYSA-N
MW497.66 g/mol
LogP6.31
Rot. Bonds12

About ethane;ethyl 2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propylsulfanyl]acetate

ethane;ethyl 2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propylsulfanyl]acetate (PubChem CID 145061898) has the molecular formula C28H35NO5S and a molecular weight of 497.66 g/mol. Its IUPAC name is ethane;ethyl 2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propylsulfanyl]acetate.

Molecular Properties

Compound Nameethane;ethyl 2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propylsulfanyl]acetate
PubChem CID145061898
Molecular FormulaC28H35NO5S
Molecular Weight497.66 g/mol
Exact Mass497.22
IUPAC Nameethane;ethyl 2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propylsulfanyl]acetate
SMILESCC.CCOC(=O)CSCCCOc1ccccc1CN(C)C(=O)c1ccc(-c2ccco2)cc1
InChIInChI=1S/C26H29NO5S.C2H6/c1-3-30-25(28)19-33-17-7-16-32-24-9-5-4-8-22(24)18-27(2)26(29)21-13-11-20(12-14-21)23-10-6-15-31-23;1-2/h4-6,8-15H,3,7,16-19H2,1-2H3;1-2H3
InChIKeyWFPKTDPVHKVZIR-UHFFFAOYSA-N
XLogP6.31
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.66
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(3-bromopropoxy)phenyl]methyl]-4-(furan-2-yl)-N-methylbenzamide;ethyl 2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propylsulfanyl]acetate;2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propylsulfanyl]acetic acid;4-(furan-2-yl)-N-[(2-hydroxyphenyl)methyl]-N-methylbenzamide
CID 159916831
(E)-6-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-2-methylhex-2-enoic acid
CID 121269406
2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propyl]cyclopropane-1-carboxylic acid
CID 121269401
4-(furan-2-yl)-N-[[2-(hydroxymethyl)phenyl]methyl]-N-methylbenzamide
CID 121269395
4-(furan-2-yl)-N-[[2-[4-(2H-tetrazol-5-yl)butoxy]phenyl]methyl]-N-(trideuteriomethyl)benzamide
CID 121270177
4-(furan-2-yl)-N-[(2-hexoxyphenyl)methyl]-N-(1-hydroxycyclopentyl)benzamide
CID 145060930
4-(furan-2-yl)-N-[(2-hydroxy-5-methylphenyl)methyl]-N-methylbenzamide
CID 121269426
ethyl 6-[2-[[2-deuteriopropan-2-yl-[6-(furan-2-yl)pyridine-3-carbonyl]amino]methyl]phenoxy]hexanoate
CID 121270288
6-[2-[[cyclopentyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid
CID 86281299
N-[(5-bromo-2-hydroxyphenyl)methyl]-4-(furan-2-yl)-N-methylbenzamide
CID 121269393
6-[2-[[[4-(furan-2-yl)benzoyl]-(trideuteriomethyl)amino]methyl]-4-methoxyphenoxy]hexanoic acid
CID 121270366
4-(dimethylsulfamoyl)-N-[(2-ethoxyphenyl)methyl]-N-methylbenzamide
CID 55860503

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propylsulfanyl]acetate?
The IUPAC name of ethane;ethyl 2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propylsulfanyl]acetate (CID 145061898) is ethane;ethyl 2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propylsulfanyl]acetate.
What is the SMILES notation for ethane;ethyl 2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propylsulfanyl]acetate?
The canonical SMILES for ethane;ethyl 2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propylsulfanyl]acetate is CC.CCOC(=O)CSCCCOc1ccccc1CN(C)C(=O)c1ccc(-c2ccco2)cc1.
What is the InChIKey of ethane;ethyl 2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propylsulfanyl]acetate?
The InChIKey is WFPKTDPVHKVZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO5S.C2H6/c1-3-30-25(28)19-33-17-7-16-32-24-9-5-4-8-22(24)18-27(2)26(29)21-13-11-20(12-14-21)23-10-6-15-31-23;1-2/h4-6,8-15H,3,7,16-19H2,1-2H3;1-2H3.
What are the key properties of ethane;ethyl 2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propylsulfanyl]acetate?
ethane;ethyl 2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propylsulfanyl]acetate has a molecular weight of 497.66 g/mol, XLogP of 6.31, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propylsulfanyl]acetate is sourced from PubChem (CID 145061898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).