(2,5-dihydroxypyrrol-1-yl) 2-[5-[[4-(dimethylamino)phenyl]diazenyl]thiophen-2-yl]acetate

C18H18N4O4S — CID 91318505

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-[5-[[4-(dimethylamino)phenyl]diazenyl]thiophen-2-yl]acetate
SMILESCN(C)c1ccc(/N=N/c2ccc(CC(=O)On3c(O)ccc3O)s2)cc1
InChIInChI=1S/C18H18N4O4S/c1-21(2)13-5-3-12(4-6-13)19-20-15-8-7-14(27-15)11-18(25)26-22-16(23)9-10-17(22)24/h3-10,23-24H,11H2,1-2H3/b20-19+
InChIKeyCMVUAAAGTOXYME-FMQUCBEESA-N
MW386.43 g/mol
LogP3.64
Rot. Bonds6

About (2,5-dihydroxypyrrol-1-yl) 2-[5-[[4-(dimethylamino)phenyl]diazenyl]thiophen-2-yl]acetate

(2,5-dihydroxypyrrol-1-yl) 2-[5-[[4-(dimethylamino)phenyl]diazenyl]thiophen-2-yl]acetate (PubChem CID 91318505) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-[5-[[4-(dimethylamino)phenyl]diazenyl]thiophen-2-yl]acetate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-[5-[[4-(dimethylamino)phenyl]diazenyl]thiophen-2-yl]acetate
PubChem CID91318505
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-[5-[[4-(dimethylamino)phenyl]diazenyl]thiophen-2-yl]acetate
SMILESCN(C)c1ccc(/N=N/c2ccc(CC(=O)On3c(O)ccc3O)s2)cc1
InChIInChI=1S/C18H18N4O4S/c1-21(2)13-5-3-12(4-6-13)19-20-15-8-7-14(27-15)11-18(25)26-22-16(23)9-10-17(22)24/h3-10,23-24H,11H2,1-2H3/b20-19+
InChIKeyCMVUAAAGTOXYME-FMQUCBEESA-N
XLogP3.64
TPSA99.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) 3-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]ethoxy]propanoate
CID 90736519
(2,5-dihydroxypyrrol-1-yl) 3-[N-methyl-4-(1,3-thiazol-2-yldiazenyl)anilino]propanoate
CID 90768542
[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]sulfanyl-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethoxy]phosphinic acid
CID 123633728
1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]propan-1-one
CID 58678925
1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-2-methylpropan-1-one
CID 59751506
sodium 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate
CID 23674498
4-[[4-(dimethylamino)phenyl]diazenyl]benzene-1,2,3-triol
CID 136714423
2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]acetic acid
CID 39846636
(2,5-dihydroxypyrrol-1-yl) 2-(3,4-dimethoxyphenyl)acetate
CID 54544586
(2,5-dihydroxypyrrol-1-yl) 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 54227808
4-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 167289773
bis(2,5-dihydroxypyrrol-1-yl) docosanedioate
CID 90829981

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[5-[[4-(dimethylamino)phenyl]diazenyl]thiophen-2-yl]acetate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[5-[[4-(dimethylamino)phenyl]diazenyl]thiophen-2-yl]acetate (CID 91318505) is (2,5-dihydroxypyrrol-1-yl) 2-[5-[[4-(dimethylamino)phenyl]diazenyl]thiophen-2-yl]acetate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-[5-[[4-(dimethylamino)phenyl]diazenyl]thiophen-2-yl]acetate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-[5-[[4-(dimethylamino)phenyl]diazenyl]thiophen-2-yl]acetate is CN(C)c1ccc(/N=N/c2ccc(CC(=O)On3c(O)ccc3O)s2)cc1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-[5-[[4-(dimethylamino)phenyl]diazenyl]thiophen-2-yl]acetate?
The InChIKey is CMVUAAAGTOXYME-FMQUCBEESA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-21(2)13-5-3-12(4-6-13)19-20-15-8-7-14(27-15)11-18(25)26-22-16(23)9-10-17(22)24/h3-10,23-24H,11H2,1-2H3/b20-19+.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-[5-[[4-(dimethylamino)phenyl]diazenyl]thiophen-2-yl]acetate?
(2,5-dihydroxypyrrol-1-yl) 2-[5-[[4-(dimethylamino)phenyl]diazenyl]thiophen-2-yl]acetate has a molecular weight of 386.43 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2-[5-[[4-(dimethylamino)phenyl]diazenyl]thiophen-2-yl]acetate is sourced from PubChem (CID 91318505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).