4-[2-(4-hydroxy-2-propan-2-yloxyanilino)-2-oxoethyl]thiophene-2-carboxylic acid

C16H17NO5S — CID 166289725

IUPAC4-[2-(4-hydroxy-2-propan-2-yloxyanilino)-2-oxoethyl]thiophene-2-carboxylic acid
SMILESCC(C)Oc1cc(O)ccc1NC(=O)Cc1csc(C(=O)O)c1
InChIInChI=1S/C16H17NO5S/c1-9(2)22-13-7-11(18)3-4-12(13)17-15(19)6-10-5-14(16(20)21)23-8-10/h3-5,7-9,18H,6H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyPRSYUMVMWSXLBB-UHFFFAOYSA-N
MW335.38 g/mol
LogP3.12
Rot. Bonds6

About 4-[2-(4-hydroxy-2-propan-2-yloxyanilino)-2-oxoethyl]thiophene-2-carboxylic acid

4-[2-(4-hydroxy-2-propan-2-yloxyanilino)-2-oxoethyl]thiophene-2-carboxylic acid (PubChem CID 166289725) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is 4-[2-(4-hydroxy-2-propan-2-yloxyanilino)-2-oxoethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(4-hydroxy-2-propan-2-yloxyanilino)-2-oxoethyl]thiophene-2-carboxylic acid
PubChem CID166289725
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Name4-[2-(4-hydroxy-2-propan-2-yloxyanilino)-2-oxoethyl]thiophene-2-carboxylic acid
SMILESCC(C)Oc1cc(O)ccc1NC(=O)Cc1csc(C(=O)O)c1
InChIInChI=1S/C16H17NO5S/c1-9(2)22-13-7-11(18)3-4-12(13)17-15(19)6-10-5-14(16(20)21)23-8-10/h3-5,7-9,18H,6H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyPRSYUMVMWSXLBB-UHFFFAOYSA-N
XLogP3.12
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2-fluoro-4-propan-2-yloxyanilino)-2-oxoethyl]thiophene-2-carboxylic acid
CID 166289591
4-(chloroamino)-3-propan-2-yloxyphenol
CID 139405527
5-hydroxy-2-[[2-(4-methoxyphenyl)acetyl]amino]benzoic acid
CID 578470
5-hydroxy-2-(4-methylpentanoylamino)benzoic acid
CID 61406249
2-(3-methylphenyl)-N-(2-propan-2-yloxyphenyl)acetamide
CID 113098613
N-[2-(4-hydroxy-2-propoxyanilino)-2-oxoethyl]-4-propan-2-yloxybenzamide
CID 100636227
5-hydroxy-2-[(2-methoxyacetyl)amino]benzoic acid
CID 61405856
N-[2-(difluoromethoxy)-4-methylphenyl]-4-(phenoxymethyl)thiophene-2-carboxamide
CID 19490937
N-(4-methyl-2-propan-2-yloxyphenyl)acetamide
CID 71514157
2-[2-[[2-(2-propan-2-yloxyphenyl)acetyl]amino]phenyl]acetic acid
CID 119218421
5-hydroxy-2-[[2-(2-methylphenyl)acetyl]amino]benzoic acid
CID 61406202
N-(2-propan-2-yloxyphenyl)-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide
CID 38999275

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-hydroxy-2-propan-2-yloxyanilino)-2-oxoethyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[2-(4-hydroxy-2-propan-2-yloxyanilino)-2-oxoethyl]thiophene-2-carboxylic acid (CID 166289725) is 4-[2-(4-hydroxy-2-propan-2-yloxyanilino)-2-oxoethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[2-(4-hydroxy-2-propan-2-yloxyanilino)-2-oxoethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[2-(4-hydroxy-2-propan-2-yloxyanilino)-2-oxoethyl]thiophene-2-carboxylic acid is CC(C)Oc1cc(O)ccc1NC(=O)Cc1csc(C(=O)O)c1.
What is the InChIKey of 4-[2-(4-hydroxy-2-propan-2-yloxyanilino)-2-oxoethyl]thiophene-2-carboxylic acid?
The InChIKey is PRSYUMVMWSXLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-9(2)22-13-7-11(18)3-4-12(13)17-15(19)6-10-5-14(16(20)21)23-8-10/h3-5,7-9,18H,6H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 4-[2-(4-hydroxy-2-propan-2-yloxyanilino)-2-oxoethyl]thiophene-2-carboxylic acid?
4-[2-(4-hydroxy-2-propan-2-yloxyanilino)-2-oxoethyl]thiophene-2-carboxylic acid has a molecular weight of 335.38 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-hydroxy-2-propan-2-yloxyanilino)-2-oxoethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 166289725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).