5-hydroxy-2-[2-(thiophen-2-ylmethylidene)butanoylamino]benzoic acid

C16H15NO4S — CID 4898445

IUPAC5-hydroxy-2-[2-(thiophen-2-ylmethylidene)butanoylamino]benzoic acid
SMILESCCC(=Cc1cccs1)C(=O)Nc1ccc(O)cc1C(=O)O
InChIInChI=1S/C16H15NO4S/c1-2-10(8-12-4-3-7-22-12)15(19)17-14-6-5-11(18)9-13(14)16(20)21/h3-9,18H,2H2,1H3,(H,17,19)(H,20,21)
InChIKeyBPTALCQMBANFEG-UHFFFAOYSA-N
MW317.37 g/mol
LogP3.58
Rot. Bonds5

About 5-hydroxy-2-[2-(thiophen-2-ylmethylidene)butanoylamino]benzoic acid

5-hydroxy-2-[2-(thiophen-2-ylmethylidene)butanoylamino]benzoic acid (PubChem CID 4898445) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is 5-hydroxy-2-[2-(thiophen-2-ylmethylidene)butanoylamino]benzoic acid.

Molecular Properties

Compound Name5-hydroxy-2-[2-(thiophen-2-ylmethylidene)butanoylamino]benzoic acid
PubChem CID4898445
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Name5-hydroxy-2-[2-(thiophen-2-ylmethylidene)butanoylamino]benzoic acid
SMILESCCC(=Cc1cccs1)C(=O)Nc1ccc(O)cc1C(=O)O
InChIInChI=1S/C16H15NO4S/c1-2-10(8-12-4-3-7-22-12)15(19)17-14-6-5-11(18)9-13(14)16(20)21/h3-9,18H,2H2,1H3,(H,17,19)(H,20,21)
InChIKeyBPTALCQMBANFEG-UHFFFAOYSA-N
XLogP3.58
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-2-[(2-thiophen-2-ylsulfanylacetyl)amino]benzoic acid
CID 61405950
5-hydroxy-2-(oxaloamino)benzoic acid
CID 20651558
2-[3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]-5-hydroxybenzoic acid
CID 6237339
dimethyl (2E)-2-(thiophen-2-ylmethylidene)butanedioate
CID 11107460
2-(3-aminopropanoylamino)-5-hydroxybenzoic acid
CID 61405791
5-hydroxy-2-[[2-(methylamino)acetyl]amino]benzoic acid
CID 61405958
2-[(4-ethylpiperazine-1-carbonyl)amino]-5-hydroxybenzoic acid
CID 61406321
5-hydroxy-2-[(2-methoxyacetyl)amino]benzoic acid
CID 61405856
2-[(2-tert-butylsulfanylacetyl)amino]-5-hydroxybenzoic acid
CID 61406288
2-(6-aminohexanoylamino)-5-hydroxybenzoic acid
CID 61405789
(2E)-2-benzylidene-N-(2,4-dimethylphenyl)butanamide
CID 101189502
2-[[(2E)-2-benzylidenebutanoyl]amino]-N-methylbenzamide
CID 110615682

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[2-(thiophen-2-ylmethylidene)butanoylamino]benzoic acid?
The IUPAC name of 5-hydroxy-2-[2-(thiophen-2-ylmethylidene)butanoylamino]benzoic acid (CID 4898445) is 5-hydroxy-2-[2-(thiophen-2-ylmethylidene)butanoylamino]benzoic acid.
What is the SMILES notation for 5-hydroxy-2-[2-(thiophen-2-ylmethylidene)butanoylamino]benzoic acid?
The canonical SMILES for 5-hydroxy-2-[2-(thiophen-2-ylmethylidene)butanoylamino]benzoic acid is CCC(=Cc1cccs1)C(=O)Nc1ccc(O)cc1C(=O)O.
What is the InChIKey of 5-hydroxy-2-[2-(thiophen-2-ylmethylidene)butanoylamino]benzoic acid?
The InChIKey is BPTALCQMBANFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4S/c1-2-10(8-12-4-3-7-22-12)15(19)17-14-6-5-11(18)9-13(14)16(20)21/h3-9,18H,2H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 5-hydroxy-2-[2-(thiophen-2-ylmethylidene)butanoylamino]benzoic acid?
5-hydroxy-2-[2-(thiophen-2-ylmethylidene)butanoylamino]benzoic acid has a molecular weight of 317.37 g/mol, XLogP of 3.58, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[2-(thiophen-2-ylmethylidene)butanoylamino]benzoic acid is sourced from PubChem (CID 4898445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).