5-(oxolane-3-carbonylamino)-1-benzothiophene-2-carboxylic acid

C14H13NO4S — CID 119223152

IUPAC5-(oxolane-3-carbonylamino)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2cc(NC(=O)C3CCOC3)ccc2s1
InChIInChI=1S/C14H13NO4S/c16-13(8-3-4-19-7-8)15-10-1-2-11-9(5-10)6-12(20-11)14(17)18/h1-2,5-6,8H,3-4,7H2,(H,15,16)(H,17,18)
InChIKeyRZPMVVCXPRTBPX-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.57
Rot. Bonds3

About 5-(oxolane-3-carbonylamino)-1-benzothiophene-2-carboxylic acid

5-(oxolane-3-carbonylamino)-1-benzothiophene-2-carboxylic acid (PubChem CID 119223152) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is 5-(oxolane-3-carbonylamino)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(oxolane-3-carbonylamino)-1-benzothiophene-2-carboxylic acid
PubChem CID119223152
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Name5-(oxolane-3-carbonylamino)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2cc(NC(=O)C3CCOC3)ccc2s1
InChIInChI=1S/C14H13NO4S/c16-13(8-3-4-19-7-8)15-10-1-2-11-9(5-10)6-12(20-11)14(17)18/h1-2,5-6,8H,3-4,7H2,(H,15,16)(H,17,18)
InChIKeyRZPMVVCXPRTBPX-UHFFFAOYSA-N
XLogP2.57
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-5-(oxolane-3-carbonylamino)benzoic acid
CID 61270294
(3R)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxolane-3-carboxamide
CID 95272006
5-(carbamothioylamino)-1-benzothiophene-2-carboxylic acid
CID 169360015
N-(1,3-benzodioxol-5-yl)oxolane-3-carboxamide
CID 110863146
N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxolane-3-carboxamide
CID 78004870
N-(3-chlorophenyl)oxolane-3-carboxamide
CID 47443169
N-(6-bromonaphthalen-2-yl)oxane-3-carboxamide
CID 81004002
N-(4-tert-butylphenyl)oxolane-3-carboxamide
CID 47443367
N-(4-ethynylphenyl)oxolane-3-carboxamide
CID 165452095
N-(3-acetylphenyl)oxolane-3-carboxamide
CID 61276696
methyl 5-[[1-(4-bromophenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 43872820
N-(1,2,3,4-tetrahydroquinolin-6-yl)oxolane-3-carboxamide
CID 55138702

Frequently Asked Questions

What is the IUPAC name of 5-(oxolane-3-carbonylamino)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 5-(oxolane-3-carbonylamino)-1-benzothiophene-2-carboxylic acid (CID 119223152) is 5-(oxolane-3-carbonylamino)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 5-(oxolane-3-carbonylamino)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 5-(oxolane-3-carbonylamino)-1-benzothiophene-2-carboxylic acid is O=C(O)c1cc2cc(NC(=O)C3CCOC3)ccc2s1.
What is the InChIKey of 5-(oxolane-3-carbonylamino)-1-benzothiophene-2-carboxylic acid?
The InChIKey is RZPMVVCXPRTBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S/c16-13(8-3-4-19-7-8)15-10-1-2-11-9(5-10)6-12(20-11)14(17)18/h1-2,5-6,8H,3-4,7H2,(H,15,16)(H,17,18).
What are the key properties of 5-(oxolane-3-carbonylamino)-1-benzothiophene-2-carboxylic acid?
5-(oxolane-3-carbonylamino)-1-benzothiophene-2-carboxylic acid has a molecular weight of 291.33 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxolane-3-carbonylamino)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 119223152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).