tert-butyl 3-(5-carbonochloridoylthiophen-2-yl)-2,2-dimethylpropanoate;5-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]thiophene-2-carboxylic acid

C28H39ClO7S2 — CID 161365700

IUPACtert-butyl 3-(5-carbonochloridoylthiophen-2-yl)-2,2-dimethylpropanoate;5-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]thiophene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)C(C)(C)Cc1ccc(C(=O)Cl)s1.CC(C)(C)OC(=O)C(C)(C)Cc1ccc(C(=O)O)s1
InChIInChI=1S/C14H19ClO3S.C14H20O4S/c2*1-13(2,3)18-12(17)14(4,5)8-9-6-7-10(19-9)11(15)16/h6-7H,8H2,1-5H3;6-7H,8H2,1-5H3,(H,15,16)
InChIKeyVPTZEDREDACHEC-UHFFFAOYSA-N
MW587.20 g/mol
LogP7.39
Rot. Bonds8

About tert-butyl 3-(5-carbonochloridoylthiophen-2-yl)-2,2-dimethylpropanoate;5-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]thiophene-2-carboxylic acid

tert-butyl 3-(5-carbonochloridoylthiophen-2-yl)-2,2-dimethylpropanoate;5-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]thiophene-2-carboxylic acid (PubChem CID 161365700) has the molecular formula C28H39ClO7S2 and a molecular weight of 587.20 g/mol. Its IUPAC name is tert-butyl 3-(5-carbonochloridoylthiophen-2-yl)-2,2-dimethylpropanoate;5-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 3-(5-carbonochloridoylthiophen-2-yl)-2,2-dimethylpropanoate;5-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]thiophene-2-carboxylic acid
PubChem CID161365700
Molecular FormulaC28H39ClO7S2
Molecular Weight587.20 g/mol
Exact Mass586.18
IUPAC Nametert-butyl 3-(5-carbonochloridoylthiophen-2-yl)-2,2-dimethylpropanoate;5-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]thiophene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)C(C)(C)Cc1ccc(C(=O)Cl)s1.CC(C)(C)OC(=O)C(C)(C)Cc1ccc(C(=O)O)s1
InChIInChI=1S/C14H19ClO3S.C14H20O4S/c2*1-13(2,3)18-12(17)14(4,5)8-9-6-7-10(19-9)11(15)16/h6-7H,8H2,1-5H3;6-7H,8H2,1-5H3,(H,15,16)
InChIKeyVPTZEDREDACHEC-UHFFFAOYSA-N
XLogP7.39
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.20
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 3-(5-carbonochloridoylthiophen-2-yl)-2,2-dimethylpropanoate;5-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]thiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-carbonochloridoylthiophen-2-yl)-2,2-dimethylpropanoate;5-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]thiophene-2-carboxylic acid?
The IUPAC name of tert-butyl 3-(5-carbonochloridoylthiophen-2-yl)-2,2-dimethylpropanoate;5-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]thiophene-2-carboxylic acid (CID 161365700) is tert-butyl 3-(5-carbonochloridoylthiophen-2-yl)-2,2-dimethylpropanoate;5-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]thiophene-2-carboxylic acid.
What is the SMILES notation for tert-butyl 3-(5-carbonochloridoylthiophen-2-yl)-2,2-dimethylpropanoate;5-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]thiophene-2-carboxylic acid?
The canonical SMILES for tert-butyl 3-(5-carbonochloridoylthiophen-2-yl)-2,2-dimethylpropanoate;5-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]thiophene-2-carboxylic acid is CC(C)(C)OC(=O)C(C)(C)Cc1ccc(C(=O)Cl)s1.CC(C)(C)OC(=O)C(C)(C)Cc1ccc(C(=O)O)s1.
What is the InChIKey of tert-butyl 3-(5-carbonochloridoylthiophen-2-yl)-2,2-dimethylpropanoate;5-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]thiophene-2-carboxylic acid?
The InChIKey is VPTZEDREDACHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO3S.C14H20O4S/c2*1-13(2,3)18-12(17)14(4,5)8-9-6-7-10(19-9)11(15)16/h6-7H,8H2,1-5H3;6-7H,8H2,1-5H3,(H,15,16).
What are the key properties of tert-butyl 3-(5-carbonochloridoylthiophen-2-yl)-2,2-dimethylpropanoate;5-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]thiophene-2-carboxylic acid?
tert-butyl 3-(5-carbonochloridoylthiophen-2-yl)-2,2-dimethylpropanoate;5-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]thiophene-2-carboxylic acid has a molecular weight of 587.20 g/mol, XLogP of 7.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-carbonochloridoylthiophen-2-yl)-2,2-dimethylpropanoate;5-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 161365700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).