3,4-dihydroxy-2,5-bis[(4-thiophen-2-ylphenyl)methoxy]hexanediamide

C28H28N2O6S2 — CID 141004447

IUPAC3,4-dihydroxy-2,5-bis[(4-thiophen-2-ylphenyl)methoxy]hexanediamide
SMILESNC(=O)C(OCc1ccc(-c2cccs2)cc1)C(O)C(O)C(OCc1ccc(-c2cccs2)cc1)C(N)=O
InChIInChI=1S/C28H28N2O6S2/c29-27(33)25(35-15-17-5-9-19(10-6-17)21-3-1-13-37-21)23(31)24(32)26(28(30)34)36-16-18-7-11-20(12-8-18)22-4-2-14-38-22/h1-14,23-26,31-32H,15-16H2,(H2,29,33)(H2,30,34)
InChIKeySHUMDHXVUKSESJ-UHFFFAOYSA-N
MW552.67 g/mol
LogP3.31
Rot. Bonds13

About 3,4-dihydroxy-2,5-bis[(4-thiophen-2-ylphenyl)methoxy]hexanediamide

3,4-dihydroxy-2,5-bis[(4-thiophen-2-ylphenyl)methoxy]hexanediamide (PubChem CID 141004447) has the molecular formula C28H28N2O6S2 and a molecular weight of 552.67 g/mol. Its IUPAC name is 3,4-dihydroxy-2,5-bis[(4-thiophen-2-ylphenyl)methoxy]hexanediamide.

Molecular Properties

Compound Name3,4-dihydroxy-2,5-bis[(4-thiophen-2-ylphenyl)methoxy]hexanediamide
PubChem CID141004447
Molecular FormulaC28H28N2O6S2
Molecular Weight552.67 g/mol
Exact Mass552.14
IUPAC Name3,4-dihydroxy-2,5-bis[(4-thiophen-2-ylphenyl)methoxy]hexanediamide
SMILESNC(=O)C(OCc1ccc(-c2cccs2)cc1)C(O)C(O)C(OCc1ccc(-c2cccs2)cc1)C(N)=O
InChIInChI=1S/C28H28N2O6S2/c29-27(33)25(35-15-17-5-9-19(10-6-17)21-3-1-13-37-21)23(31)24(32)26(28(30)34)36-16-18-7-11-20(12-8-18)22-4-2-14-38-22/h1-14,23-26,31-32H,15-16H2,(H2,29,33)(H2,30,34)
InChIKeySHUMDHXVUKSESJ-UHFFFAOYSA-N
XLogP3.31
TPSA145.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.67
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-thiophen-2-ylbenzamide;hydrochloride
CID 175969827
2-[(S)-(4-thiophen-2-ylphenyl)methylsulfinyl]acetamide
CID 129411324
ethyl 2-amino-3-(4-thiophen-2-ylphenyl)propanoate;hydrochloride
CID 174360592
1-[(4-thiophen-2-ylphenyl)methoxy]hexane-3,4-diol
CID 151273410
(Z)-4-methyl-3-[(4-thiophen-2-ylphenyl)methyl]pent-2-enoic acid
CID 82544156
(3S,5R)-3-hydroxy-2,5-bis(phenylmethoxy)hexanediamide
CID 70241702
4-(4-thiophen-2-ylphenyl)benzoic acid
CID 53472759
2-(4-thiophen-2-ylphenyl)acetaldehyde
CID 87498538
4-thiophen-2-ylbenzoyl chloride
CID 158319353
(2R)-2-amino-2-(4-thiophen-2-ylphenyl)ethanol
CID 66514267
(2R,3S,4S,5S)-2,3-bis[(4-aminophenyl)methoxy]-4,5-dihydroxyhexanediamide
CID 68503681
2-[4-(chloromethyl)phenyl]thiophene
CID 21186166

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-2,5-bis[(4-thiophen-2-ylphenyl)methoxy]hexanediamide?
The IUPAC name of 3,4-dihydroxy-2,5-bis[(4-thiophen-2-ylphenyl)methoxy]hexanediamide (CID 141004447) is 3,4-dihydroxy-2,5-bis[(4-thiophen-2-ylphenyl)methoxy]hexanediamide.
What is the SMILES notation for 3,4-dihydroxy-2,5-bis[(4-thiophen-2-ylphenyl)methoxy]hexanediamide?
The canonical SMILES for 3,4-dihydroxy-2,5-bis[(4-thiophen-2-ylphenyl)methoxy]hexanediamide is NC(=O)C(OCc1ccc(-c2cccs2)cc1)C(O)C(O)C(OCc1ccc(-c2cccs2)cc1)C(N)=O.
What is the InChIKey of 3,4-dihydroxy-2,5-bis[(4-thiophen-2-ylphenyl)methoxy]hexanediamide?
The InChIKey is SHUMDHXVUKSESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O6S2/c29-27(33)25(35-15-17-5-9-19(10-6-17)21-3-1-13-37-21)23(31)24(32)26(28(30)34)36-16-18-7-11-20(12-8-18)22-4-2-14-38-22/h1-14,23-26,31-32H,15-16H2,(H2,29,33)(H2,30,34).
What are the key properties of 3,4-dihydroxy-2,5-bis[(4-thiophen-2-ylphenyl)methoxy]hexanediamide?
3,4-dihydroxy-2,5-bis[(4-thiophen-2-ylphenyl)methoxy]hexanediamide has a molecular weight of 552.67 g/mol, XLogP of 3.31, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-2,5-bis[(4-thiophen-2-ylphenyl)methoxy]hexanediamide is sourced from PubChem (CID 141004447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).