5-[[(4R)-oxepan-4-yl]carbamoyl]thiophene-2-carboxylic acid

C12H15NO4S — CID 129465587

IUPAC5-[[(4R)-oxepan-4-yl]carbamoyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)N[C@@H]2CCCOCC2)s1
InChIInChI=1S/C12H15NO4S/c14-11(9-3-4-10(18-9)12(15)16)13-8-2-1-6-17-7-5-8/h3-4,8H,1-2,5-7H2,(H,13,14)(H,15,16)/t8-/m1/s1
InChIKeyLHWXPZVSLWLQKG-MRVPVSSYSA-N
MW269.32 g/mol
LogP1.75
Rot. Bonds3

About 5-[[(4R)-oxepan-4-yl]carbamoyl]thiophene-2-carboxylic acid

5-[[(4R)-oxepan-4-yl]carbamoyl]thiophene-2-carboxylic acid (PubChem CID 129465587) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 5-[[(4R)-oxepan-4-yl]carbamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(4R)-oxepan-4-yl]carbamoyl]thiophene-2-carboxylic acid
PubChem CID129465587
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name5-[[(4R)-oxepan-4-yl]carbamoyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)N[C@@H]2CCCOCC2)s1
InChIInChI=1S/C12H15NO4S/c14-11(9-3-4-10(18-9)12(15)16)13-8-2-1-6-17-7-5-8/h3-4,8H,1-2,5-7H2,(H,13,14)(H,15,16)/t8-/m1/s1
InChIKeyLHWXPZVSLWLQKG-MRVPVSSYSA-N
XLogP1.75
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(4R)-oxepan-4-yl]carbamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[(4R)-oxepan-4-yl]carbamoyl]thiophene-2-carboxylic acid (CID 129465587) is 5-[[(4R)-oxepan-4-yl]carbamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[(4R)-oxepan-4-yl]carbamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[(4R)-oxepan-4-yl]carbamoyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(C(=O)N[C@@H]2CCCOCC2)s1.
What is the InChIKey of 5-[[(4R)-oxepan-4-yl]carbamoyl]thiophene-2-carboxylic acid?
The InChIKey is LHWXPZVSLWLQKG-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H15NO4S/c14-11(9-3-4-10(18-9)12(15)16)13-8-2-1-6-17-7-5-8/h3-4,8H,1-2,5-7H2,(H,13,14)(H,15,16)/t8-/m1/s1.
What are the key properties of 5-[[(4R)-oxepan-4-yl]carbamoyl]thiophene-2-carboxylic acid?
5-[[(4R)-oxepan-4-yl]carbamoyl]thiophene-2-carboxylic acid has a molecular weight of 269.32 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4R)-oxepan-4-yl]carbamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 129465587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).