4-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]thiane-4-carboxylic acid

C17H22N2O4S — CID 120531140

IUPAC4-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]thiane-4-carboxylic acid
SMILESCC(C)NC(=O)c1ccc(C(=O)NC2(C(=O)O)CCSCC2)cc1
InChIInChI=1S/C17H22N2O4S/c1-11(2)18-14(20)12-3-5-13(6-4-12)15(21)19-17(16(22)23)7-9-24-10-8-17/h3-6,11H,7-10H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)
InChIKeyBWMFKKVKWNYQBX-UHFFFAOYSA-N
MW350.44 g/mol
LogP1.90
Rot. Bonds5

About 4-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]thiane-4-carboxylic acid

4-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]thiane-4-carboxylic acid (PubChem CID 120531140) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is 4-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]thiane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]thiane-4-carboxylic acid
PubChem CID120531140
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name4-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]thiane-4-carboxylic acid
SMILESCC(C)NC(=O)c1ccc(C(=O)NC2(C(=O)O)CCSCC2)cc1
InChIInChI=1S/C17H22N2O4S/c1-11(2)18-14(20)12-3-5-13(6-4-12)15(21)19-17(16(22)23)7-9-24-10-8-17/h3-6,11H,7-10H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)
InChIKeyBWMFKKVKWNYQBX-UHFFFAOYSA-N
XLogP1.90
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-cyclobutylbenzoyl)amino]thiane-4-carboxylic acid
CID 120688528
4-[(4-chloro-3-fluorobenzoyl)amino]thiane-4-carboxylic acid
CID 120531229
methyl 4-[[4-(2-phenylethynyl)benzoyl]amino]thiane-4-carboxylate
CID 71580698
(3S)-3-[(3-ethoxy-4-methoxybenzoyl)amino]thiolane-3-carboxylic acid
CID 125147917
4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiane-4-carboxylic acid
CID 120531183
1-[(4-iodobenzoyl)amino]cyclobutane-1-carboxylic acid
CID 81158516
1-[(4-methylsulfanylbenzoyl)amino]cyclopentane-1-carboxylic acid
CID 43351071
4-[(1-aminocyclopropyl)methyl]-N-propan-2-ylbenzamide
CID 115039039
4-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]thiane-4-carboxylic acid
CID 120531201
4-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]thiane-4-carboxylic acid
CID 120531216
4-(2,3-dimethylpentanoylamino)thiane-4-carboxylic acid
CID 120531248
1-[(4-ethylbenzoyl)amino]cycloheptane-1-carboxylic acid
CID 43341634

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]thiane-4-carboxylic acid?
The IUPAC name of 4-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]thiane-4-carboxylic acid (CID 120531140) is 4-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]thiane-4-carboxylic acid.
What is the SMILES notation for 4-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]thiane-4-carboxylic acid?
The canonical SMILES for 4-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]thiane-4-carboxylic acid is CC(C)NC(=O)c1ccc(C(=O)NC2(C(=O)O)CCSCC2)cc1.
What is the InChIKey of 4-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]thiane-4-carboxylic acid?
The InChIKey is BWMFKKVKWNYQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-11(2)18-14(20)12-3-5-13(6-4-12)15(21)19-17(16(22)23)7-9-24-10-8-17/h3-6,11H,7-10H2,1-2H3,(H,18,20)(H,19,21)(H,22,23).
What are the key properties of 4-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]thiane-4-carboxylic acid?
4-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]thiane-4-carboxylic acid has a molecular weight of 350.44 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]thiane-4-carboxylic acid is sourced from PubChem (CID 120531140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).