2,5-dihydroxy-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide

C15H13NO4S — CID 107725453

IUPAC2,5-dihydroxy-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide
SMILESO=C(NCc1ccc(C#CCO)s1)c1cc(O)ccc1O
InChIInChI=1S/C15H13NO4S/c17-7-1-2-11-4-5-12(21-11)9-16-15(20)13-8-10(18)3-6-14(13)19/h3-6,8,17-19H,7,9H2,(H,16,20)
InChIKeySSOJCPJSZZYBJN-UHFFFAOYSA-N
MW303.34 g/mol
LogP1.43
Rot. Bonds3

About 2,5-dihydroxy-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide

2,5-dihydroxy-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide (PubChem CID 107725453) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is 2,5-dihydroxy-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2,5-dihydroxy-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide
PubChem CID107725453
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Name2,5-dihydroxy-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide
SMILESO=C(NCc1ccc(C#CCO)s1)c1cc(O)ccc1O
InChIInChI=1S/C15H13NO4S/c17-7-1-2-11-4-5-12(21-11)9-16-15(20)13-8-10(18)3-6-14(13)19/h3-6,8,17-19H,7,9H2,(H,16,20)
InChIKeySSOJCPJSZZYBJN-UHFFFAOYSA-N
XLogP1.43
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-hydroxy-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide
CID 107677280
2,5-dichloro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide
CID 107963931
2-(2-hydroxyphenyl)-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]acetamide
CID 80722992
2-chloro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylbenzamide
CID 106862547
N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiadiazole-4-carboxamide
CID 65215798
5-ethyl-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]furan-2-carboxamide
CID 79095339
N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-hydroxy-2-methylbenzamide
CID 82808927
N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methoxy-2-methylpropanamide
CID 103021901
2,5-dihydroxy-N-(thiophen-3-ylmethyl)benzamide
CID 103892000
N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-chloro-2-methylbenzamide
CID 107098663
N-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]thiadiazole-5-carboxamide
CID 65215678
2,5-dihydroxy-N-(1,3-thiazol-4-ylmethyl)benzamide
CID 107723065

Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxy-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide?
The IUPAC name of 2,5-dihydroxy-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide (CID 107725453) is 2,5-dihydroxy-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide.
What is the SMILES notation for 2,5-dihydroxy-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide?
The canonical SMILES for 2,5-dihydroxy-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide is O=C(NCc1ccc(C#CCO)s1)c1cc(O)ccc1O.
What is the InChIKey of 2,5-dihydroxy-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide?
The InChIKey is SSOJCPJSZZYBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4S/c17-7-1-2-11-4-5-12(21-11)9-16-15(20)13-8-10(18)3-6-14(13)19/h3-6,8,17-19H,7,9H2,(H,16,20).
What are the key properties of 2,5-dihydroxy-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide?
2,5-dihydroxy-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide has a molecular weight of 303.34 g/mol, XLogP of 1.43, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxy-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide is sourced from PubChem (CID 107725453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).