2-hydroxy-5-[3-(5-methylthiophen-2-yl)but-2-enoylamino]benzoic acid

C16H15NO4S — CID 4901515

IUPAC2-hydroxy-5-[3-(5-methylthiophen-2-yl)but-2-enoylamino]benzoic acid
SMILESCC(=CC(=O)Nc1ccc(O)c(C(=O)O)c1)c1ccc(C)s1
InChIInChI=1S/C16H15NO4S/c1-9(14-6-3-10(2)22-14)7-15(19)17-11-4-5-13(18)12(8-11)16(20)21/h3-8,18H,1-2H3,(H,17,19)(H,20,21)
InChIKeyLCPZQYWBORLOCJ-UHFFFAOYSA-N
MW317.37 g/mol
LogP3.50
Rot. Bonds4

About 2-hydroxy-5-[3-(5-methylthiophen-2-yl)but-2-enoylamino]benzoic acid

2-hydroxy-5-[3-(5-methylthiophen-2-yl)but-2-enoylamino]benzoic acid (PubChem CID 4901515) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is 2-hydroxy-5-[3-(5-methylthiophen-2-yl)but-2-enoylamino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[3-(5-methylthiophen-2-yl)but-2-enoylamino]benzoic acid
PubChem CID4901515
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Name2-hydroxy-5-[3-(5-methylthiophen-2-yl)but-2-enoylamino]benzoic acid
SMILESCC(=CC(=O)Nc1ccc(O)c(C(=O)O)c1)c1ccc(C)s1
InChIInChI=1S/C16H15NO4S/c1-9(14-6-3-10(2)22-14)7-15(19)17-11-4-5-13(18)12(8-11)16(20)21/h3-8,18H,1-2H3,(H,17,19)(H,20,21)
InChIKeyLCPZQYWBORLOCJ-UHFFFAOYSA-N
XLogP3.50
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 53.50
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

N-(4-hydroxy-3-methylphenyl)-5-methylthiophene-2-carboxamide
CID 14989717
3-(5-methylthiophen-2-yl)-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]but-2-enamide
CID 4896661
2-hydroxy-5-[(4-methylthiophene-2-carbonyl)amino]benzoic acid
CID 138042482
N-(3-chloro-4-hydroxyphenyl)-5-methylthiophene-2-carboxamide
CID 63935507
2-hydroxy-5-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid
CID 43170101
5-[(5-ethyl-4-methylthiophene-2-carbonyl)amino]-2-hydroxybenzoic acid
CID 43353089
2-hydroxy-5-[(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid
CID 24697420
5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-hydroxybenzoic acid
CID 168565944
(E)-4-(5-methylthiophen-2-yl)pent-3-enoic acid
CID 83957677
5-[(2,5-dihydroxybenzoyl)amino]-2-hydroxybenzoic acid
CID 107721538
2-fluoro-4-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]benzoic acid
CID 103791514
2-hydroxy-5-(3,3,3-trifluoropropanoylamino)benzoic acid
CID 16777039

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[3-(5-methylthiophen-2-yl)but-2-enoylamino]benzoic acid?
The IUPAC name of 2-hydroxy-5-[3-(5-methylthiophen-2-yl)but-2-enoylamino]benzoic acid (CID 4901515) is 2-hydroxy-5-[3-(5-methylthiophen-2-yl)but-2-enoylamino]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[3-(5-methylthiophen-2-yl)but-2-enoylamino]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[3-(5-methylthiophen-2-yl)but-2-enoylamino]benzoic acid is CC(=CC(=O)Nc1ccc(O)c(C(=O)O)c1)c1ccc(C)s1.
What is the InChIKey of 2-hydroxy-5-[3-(5-methylthiophen-2-yl)but-2-enoylamino]benzoic acid?
The InChIKey is LCPZQYWBORLOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4S/c1-9(14-6-3-10(2)22-14)7-15(19)17-11-4-5-13(18)12(8-11)16(20)21/h3-8,18H,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 2-hydroxy-5-[3-(5-methylthiophen-2-yl)but-2-enoylamino]benzoic acid?
2-hydroxy-5-[3-(5-methylthiophen-2-yl)but-2-enoylamino]benzoic acid has a molecular weight of 317.37 g/mol, XLogP of 3.50, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[3-(5-methylthiophen-2-yl)but-2-enoylamino]benzoic acid is sourced from PubChem (CID 4901515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).