3-[(2,7-dioxoazepan-1-yl)methyl]thiophene-2-carboxylic acid

C12H13NO4S — CID 63639017

IUPAC3-[(2,7-dioxoazepan-1-yl)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CN1C(=O)CCCCC1=O
InChIInChI=1S/C12H13NO4S/c14-9-3-1-2-4-10(15)13(9)7-8-5-6-18-11(8)12(16)17/h5-6H,1-4,7H2,(H,16,17)
InChIKeyROTUSJSIQNAAAM-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.88
Rot. Bonds3

About 3-[(2,7-dioxoazepan-1-yl)methyl]thiophene-2-carboxylic acid

3-[(2,7-dioxoazepan-1-yl)methyl]thiophene-2-carboxylic acid (PubChem CID 63639017) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is 3-[(2,7-dioxoazepan-1-yl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2,7-dioxoazepan-1-yl)methyl]thiophene-2-carboxylic acid
PubChem CID63639017
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name3-[(2,7-dioxoazepan-1-yl)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CN1C(=O)CCCCC1=O
InChIInChI=1S/C12H13NO4S/c14-9-3-1-2-4-10(15)13(9)7-8-5-6-18-11(8)12(16)17/h5-6H,1-4,7H2,(H,16,17)
InChIKeyROTUSJSIQNAAAM-UHFFFAOYSA-N
XLogP1.88
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,7-dioxoazepan-1-yl)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(2,7-dioxoazepan-1-yl)methyl]thiophene-2-carboxylic acid (CID 63639017) is 3-[(2,7-dioxoazepan-1-yl)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2,7-dioxoazepan-1-yl)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2,7-dioxoazepan-1-yl)methyl]thiophene-2-carboxylic acid is O=C(O)c1sccc1CN1C(=O)CCCCC1=O.
What is the InChIKey of 3-[(2,7-dioxoazepan-1-yl)methyl]thiophene-2-carboxylic acid?
The InChIKey is ROTUSJSIQNAAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c14-9-3-1-2-4-10(15)13(9)7-8-5-6-18-11(8)12(16)17/h5-6H,1-4,7H2,(H,16,17).
What are the key properties of 3-[(2,7-dioxoazepan-1-yl)methyl]thiophene-2-carboxylic acid?
3-[(2,7-dioxoazepan-1-yl)methyl]thiophene-2-carboxylic acid has a molecular weight of 267.31 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,7-dioxoazepan-1-yl)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63639017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).