1-[(4-thiophen-2-ylphenyl)methylcarbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid

C18H17NO4S — CID 167917201

IUPAC1-[(4-thiophen-2-ylphenyl)methylcarbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
SMILESO=C(O)C12COC(C(=O)NCc3ccc(-c4cccs4)cc3)(C1)C2
InChIInChI=1S/C18H17NO4S/c20-15(18-9-17(10-18,11-23-18)16(21)22)19-8-12-3-5-13(6-4-12)14-2-1-7-24-14/h1-7H,8-11H2,(H,19,20)(H,21,22)
InChIKeyJNWXUSDFTLPWQN-UHFFFAOYSA-N
MW343.40 g/mol
LogP2.67
Rot. Bonds5

About 1-[(4-thiophen-2-ylphenyl)methylcarbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid

1-[(4-thiophen-2-ylphenyl)methylcarbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid (PubChem CID 167917201) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is 1-[(4-thiophen-2-ylphenyl)methylcarbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-thiophen-2-ylphenyl)methylcarbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
PubChem CID167917201
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Name1-[(4-thiophen-2-ylphenyl)methylcarbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
SMILESO=C(O)C12COC(C(=O)NCc3ccc(-c4cccs4)cc3)(C1)C2
InChIInChI=1S/C18H17NO4S/c20-15(18-9-17(10-18,11-23-18)16(21)22)19-8-12-3-5-13(6-4-12)14-2-1-7-24-14/h1-7H,8-11H2,(H,19,20)(H,21,22)
InChIKeyJNWXUSDFTLPWQN-UHFFFAOYSA-N
XLogP2.67
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(4-thiophen-2-ylphenyl)methylcarbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid with MolForge

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Related Compounds

2-chloro-N-[(4-thiophen-2-ylphenyl)methyl]acetamide
CID 146105331
2-[1-[2-oxo-2-[(4-thiophen-2-ylphenyl)methylamino]ethyl]cyclohexyl]acetic acid
CID 2738305
N-benzyl-4-thiophen-2-ylbenzamide
CID 3677900
1-[[(2R)-2-aminobutanoyl]amino]-3-[(4-thiophen-2-ylphenyl)methyl]urea
CID 69142316
4-[[(4-thiophen-2-ylphenyl)methylamino]methyl]oxane-4-carboxamide
CID 166242572
1-[(1,1,1-trifluoro-3-phenylpropan-2-yl)carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
CID 166300771
3-(thiophen-2-ylmethylcarbamoyl)oxetane-3-carboxylic acid
CID 115184971
5-benzyl-2,4-dioxo-N-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 90718416
N-(2-amino-5-thiophen-2-ylphenyl)-4-(benzamidomethyl)benzamide
CID 25157373
2-(4-thiophen-2-ylphenyl)acetaldehyde
CID 87498538
4-thiophen-2-ylbenzoyl chloride
CID 158319353
4-(4-thiophen-2-ylphenyl)benzoic acid
CID 53472759

Frequently Asked Questions

What is the IUPAC name of 1-[(4-thiophen-2-ylphenyl)methylcarbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid?
The IUPAC name of 1-[(4-thiophen-2-ylphenyl)methylcarbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid (CID 167917201) is 1-[(4-thiophen-2-ylphenyl)methylcarbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid.
What is the SMILES notation for 1-[(4-thiophen-2-ylphenyl)methylcarbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid?
The canonical SMILES for 1-[(4-thiophen-2-ylphenyl)methylcarbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid is O=C(O)C12COC(C(=O)NCc3ccc(-c4cccs4)cc3)(C1)C2.
What is the InChIKey of 1-[(4-thiophen-2-ylphenyl)methylcarbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid?
The InChIKey is JNWXUSDFTLPWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4S/c20-15(18-9-17(10-18,11-23-18)16(21)22)19-8-12-3-5-13(6-4-12)14-2-1-7-24-14/h1-7H,8-11H2,(H,19,20)(H,21,22).
What are the key properties of 1-[(4-thiophen-2-ylphenyl)methylcarbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid?
1-[(4-thiophen-2-ylphenyl)methylcarbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid has a molecular weight of 343.40 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-thiophen-2-ylphenyl)methylcarbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid is sourced from PubChem (CID 167917201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).