(E)-but-2-enedioic acid;[3-[(1-methylpiperidin-4-yl)sulfanylmethyl]-1-benzofuran-2-yl]-phenylmethanone

C26H27NO6S — CID 118849713

IUPAC(E)-but-2-enedioic acid;[3-[(1-methylpiperidin-4-yl)sulfanylmethyl]-1-benzofuran-2-yl]-phenylmethanone
SMILESCN1CCC(SCc2c(C(=O)c3ccccc3)oc3ccccc23)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H23NO2S.C4H4O4/c1-23-13-11-17(12-14-23)26-15-19-18-9-5-6-10-20(18)25-22(19)21(24)16-7-3-2-4-8-16;5-3(6)1-2-4(7)8/h2-10,17H,11-15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyVINDBXOKXKLRMJ-WLHGVMLRSA-N
MW481.57 g/mol
LogP4.70
Rot. Bonds7

About (E)-but-2-enedioic acid;[3-[(1-methylpiperidin-4-yl)sulfanylmethyl]-1-benzofuran-2-yl]-phenylmethanone

(E)-but-2-enedioic acid;[3-[(1-methylpiperidin-4-yl)sulfanylmethyl]-1-benzofuran-2-yl]-phenylmethanone (PubChem CID 118849713) has the molecular formula C26H27NO6S and a molecular weight of 481.57 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;[3-[(1-methylpiperidin-4-yl)sulfanylmethyl]-1-benzofuran-2-yl]-phenylmethanone.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;[3-[(1-methylpiperidin-4-yl)sulfanylmethyl]-1-benzofuran-2-yl]-phenylmethanone
PubChem CID118849713
Molecular FormulaC26H27NO6S
Molecular Weight481.57 g/mol
Exact Mass481.16
IUPAC Name(E)-but-2-enedioic acid;[3-[(1-methylpiperidin-4-yl)sulfanylmethyl]-1-benzofuran-2-yl]-phenylmethanone
SMILESCN1CCC(SCc2c(C(=O)c3ccccc3)oc3ccccc23)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H23NO2S.C4H4O4/c1-23-13-11-17(12-14-23)26-15-19-18-9-5-6-10-20(18)25-22(19)21(24)16-7-3-2-4-8-16;5-3(6)1-2-4(7)8/h2-10,17H,11-15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyVINDBXOKXKLRMJ-WLHGVMLRSA-N
XLogP4.70
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(Benzylsulfanyl)methyl]-1-benzofuran-2-carboxylic acid
CID 2478633
2-{[2-(Diethylamino)ethyl]sulfanyl}ethyl 3-methyl-1-benzofuran-2-carboxylate
CID 3457188
1-Benzo[d]furan-2-yl-3-piperidylpropan-1-one
CID 674283
3-[3-(2-Methylpiperidin-1-yl)propyl]-1-benzofuran-2-carboxylic acid
CID 58375
(5-Fluoro-1-benzofuran-2-yl)-(4-methylthiomorpholin-3-yl)methanone
CID 113834864
(7-Fluoro-1-benzofuran-2-yl)-(4-methylthiomorpholin-3-yl)methanone
CID 113834880
3-[(Cyclohexylsulfanyl)methyl]-1-benzofuran-2-carboxylic acid
CID 2478636
2-((2-(Diethylamino)ethyl)thio)ethyl 3-methylbenzofuran-2-carboxylate hydrochloride
CID 45127780
4-(4-Butylpiperidin-1-yl)-1-(3-methyl-1-benzofuran-2-yl)butan-1-one
CID 10132129
1-[2-(1-Benzofuran-2-ylmethylsulfanyl)ethyl]piperidine
CID 12408902
1-[2-[(2-Phenyl-1-benzofuran-7-yl)methylsulfanyl]ethyl]piperidine
CID 14514961
Oxalic acid;1-[2-[(2-phenyl-1-benzofuran-7-yl)methylsulfanyl]ethyl]piperidine
CID 19840308

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;[3-[(1-methylpiperidin-4-yl)sulfanylmethyl]-1-benzofuran-2-yl]-phenylmethanone?
The IUPAC name of (E)-but-2-enedioic acid;[3-[(1-methylpiperidin-4-yl)sulfanylmethyl]-1-benzofuran-2-yl]-phenylmethanone (CID 118849713) is (E)-but-2-enedioic acid;[3-[(1-methylpiperidin-4-yl)sulfanylmethyl]-1-benzofuran-2-yl]-phenylmethanone.
What is the SMILES notation for (E)-but-2-enedioic acid;[3-[(1-methylpiperidin-4-yl)sulfanylmethyl]-1-benzofuran-2-yl]-phenylmethanone?
The canonical SMILES for (E)-but-2-enedioic acid;[3-[(1-methylpiperidin-4-yl)sulfanylmethyl]-1-benzofuran-2-yl]-phenylmethanone is CN1CCC(SCc2c(C(=O)c3ccccc3)oc3ccccc23)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;[3-[(1-methylpiperidin-4-yl)sulfanylmethyl]-1-benzofuran-2-yl]-phenylmethanone?
The InChIKey is VINDBXOKXKLRMJ-WLHGVMLRSA-N. The full InChI is InChI=1S/C22H23NO2S.C4H4O4/c1-23-13-11-17(12-14-23)26-15-19-18-9-5-6-10-20(18)25-22(19)21(24)16-7-3-2-4-8-16;5-3(6)1-2-4(7)8/h2-10,17H,11-15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;[3-[(1-methylpiperidin-4-yl)sulfanylmethyl]-1-benzofuran-2-yl]-phenylmethanone?
(E)-but-2-enedioic acid;[3-[(1-methylpiperidin-4-yl)sulfanylmethyl]-1-benzofuran-2-yl]-phenylmethanone has a molecular weight of 481.57 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;[3-[(1-methylpiperidin-4-yl)sulfanylmethyl]-1-benzofuran-2-yl]-phenylmethanone is sourced from PubChem (CID 118849713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).