1-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]-N-methylpiperidine-2-carboxamide

C30H30N2O5S — CID 176973048

IUPAC1-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]-N-methylpiperidine-2-carboxamide
SMILESCNC(=O)C1CCCCN1CCOc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1
InChIInChI=1S/C30H30N2O5S/c1-31-30(36)25-4-2-3-15-32(25)16-17-37-23-12-7-19(8-13-23)28(35)27-24-14-11-22(34)18-26(24)38-29(27)20-5-9-21(33)10-6-20/h5-14,18,25,33-34H,2-4,15-17H2,1H3,(H,31,36)
InChIKeyYNRFYNSJRMKWMV-UHFFFAOYSA-N
MW530.65 g/mol
LogP5.19
Rot. Bonds8

About 1-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]-N-methylpiperidine-2-carboxamide

1-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]-N-methylpiperidine-2-carboxamide (PubChem CID 176973048) has the molecular formula C30H30N2O5S and a molecular weight of 530.65 g/mol. Its IUPAC name is 1-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]-N-methylpiperidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]-N-methylpiperidine-2-carboxamide
PubChem CID176973048
Molecular FormulaC30H30N2O5S
Molecular Weight530.65 g/mol
Exact Mass530.19
IUPAC Name1-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]-N-methylpiperidine-2-carboxamide
SMILESCNC(=O)C1CCCCN1CCOc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1
InChIInChI=1S/C30H30N2O5S/c1-31-30(36)25-4-2-3-15-32(25)16-17-37-23-12-7-19(8-13-23)28(35)27-24-14-11-22(34)18-26(24)38-29(27)20-5-9-21(33)10-6-20/h5-14,18,25,33-34H,2-4,15-17H2,1H3,(H,31,36)
InChIKeyYNRFYNSJRMKWMV-UHFFFAOYSA-N
XLogP5.19
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.65
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]-N-methylpiperidine-2-carboxamide with MolForge

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Related Compounds

bis([6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone);dihydrochloride
CID 173469458
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;methanesulfonic acid
CID 87430017
ethane;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;propane
CID 142962762
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;phosphoric acid
CID 87443248
[4-[2-(1-azabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone
CID 142707172
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone phosphate
CID 56928528
[2-(4-ethylphenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 10791082
1-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]pyrrolidine-2,5-dione
CID 15338687
[4-[6-hydroxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 2-hydroxypropanoate
CID 67132403
[2-(2-deuterio-4-hydroxyphenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 90895814
(2S)-1-[2-[4-[3-[4-(3,4-dihydro-2H-pyrrol-1-ium-1-ylmethyl)-3-methoxybenzoyl]-6-hydroxy-1-benzothiophen-2-yl]phenoxy]ethyl]pyrrolidine-2-carboxylic acid
CID 59964813
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;2-propylpentanoic acid
CID 44514427

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]-N-methylpiperidine-2-carboxamide?
The IUPAC name of 1-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]-N-methylpiperidine-2-carboxamide (CID 176973048) is 1-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]-N-methylpiperidine-2-carboxamide.
What is the SMILES notation for 1-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]-N-methylpiperidine-2-carboxamide?
The canonical SMILES for 1-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]-N-methylpiperidine-2-carboxamide is CNC(=O)C1CCCCN1CCOc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1.
What is the InChIKey of 1-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]-N-methylpiperidine-2-carboxamide?
The InChIKey is YNRFYNSJRMKWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O5S/c1-31-30(36)25-4-2-3-15-32(25)16-17-37-23-12-7-19(8-13-23)28(35)27-24-14-11-22(34)18-26(24)38-29(27)20-5-9-21(33)10-6-20/h5-14,18,25,33-34H,2-4,15-17H2,1H3,(H,31,36).
What are the key properties of 1-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]-N-methylpiperidine-2-carboxamide?
1-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]-N-methylpiperidine-2-carboxamide has a molecular weight of 530.65 g/mol, XLogP of 5.19, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]-N-methylpiperidine-2-carboxamide is sourced from PubChem (CID 176973048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).