4-[(4-cyclobutylbenzoyl)amino]thiane-4-carboxylic acid

C17H21NO3S — CID 120688528

IUPAC4-[(4-cyclobutylbenzoyl)amino]thiane-4-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCSCC1)c1ccc(C2CCC2)cc1
InChIInChI=1S/C17H21NO3S/c19-15(18-17(16(20)21)8-10-22-11-9-17)14-6-4-13(5-7-14)12-2-1-3-12/h4-7,12H,1-3,8-11H2,(H,18,19)(H,20,21)
InChIKeyBYWTYELDPKRULK-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.03
Rot. Bonds4

About 4-[(4-cyclobutylbenzoyl)amino]thiane-4-carboxylic acid

4-[(4-cyclobutylbenzoyl)amino]thiane-4-carboxylic acid (PubChem CID 120688528) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is 4-[(4-cyclobutylbenzoyl)amino]thiane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(4-cyclobutylbenzoyl)amino]thiane-4-carboxylic acid
PubChem CID120688528
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name4-[(4-cyclobutylbenzoyl)amino]thiane-4-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCSCC1)c1ccc(C2CCC2)cc1
InChIInChI=1S/C17H21NO3S/c19-15(18-17(16(20)21)8-10-22-11-9-17)14-6-4-13(5-7-14)12-2-1-3-12/h4-7,12H,1-3,8-11H2,(H,18,19)(H,20,21)
InChIKeyBYWTYELDPKRULK-UHFFFAOYSA-N
XLogP3.03
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-Benzamido-3-benzylsulfanylbutanoic acid
CID 286509
2-[(4-Tert-butylbenzoyl)amino]-4-(methylthio)butanoic acid
CID 3863750
N-(4-ethylbenzoyl)methionine
CID 2957192
2-Benzamido-2-benzylsulfanyl-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid
CID 12560297
2-Benzamido-4-propylsulfanylbutanoic acid
CID 344260
methyl (2R,3S)-2-benzamido-2-(2-methylsulfanylethyl)-3-phenylpent-4-enoate
CID 101185733
methyl (2R,3R)-2-benzamido-2-(2-methylsulfanylethyl)-3-phenylpent-4-enoate
CID 134918232
(2S)-2-benzamido-3-benzylsulfanylpropanoic acid
CID 135070208
methyl (2R,3S)-2-benzamido-2-(methylsulfanylmethyl)-3-phenylpent-4-enoate
CID 138969760
3-[(5-Fluoro-2-methylbenzoyl)amino]thiolane-3-carboxylic acid
CID 55144213
3-[(2,6-Difluorobenzoyl)amino]thiolane-3-carboxylic acid
CID 61685267
3-[(3-Fluoro-4-methylbenzoyl)amino]thiolane-3-carboxylic acid
CID 61685303

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclobutylbenzoyl)amino]thiane-4-carboxylic acid?
The IUPAC name of 4-[(4-cyclobutylbenzoyl)amino]thiane-4-carboxylic acid (CID 120688528) is 4-[(4-cyclobutylbenzoyl)amino]thiane-4-carboxylic acid.
What is the SMILES notation for 4-[(4-cyclobutylbenzoyl)amino]thiane-4-carboxylic acid?
The canonical SMILES for 4-[(4-cyclobutylbenzoyl)amino]thiane-4-carboxylic acid is O=C(NC1(C(=O)O)CCSCC1)c1ccc(C2CCC2)cc1.
What is the InChIKey of 4-[(4-cyclobutylbenzoyl)amino]thiane-4-carboxylic acid?
The InChIKey is BYWTYELDPKRULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c19-15(18-17(16(20)21)8-10-22-11-9-17)14-6-4-13(5-7-14)12-2-1-3-12/h4-7,12H,1-3,8-11H2,(H,18,19)(H,20,21).
What are the key properties of 4-[(4-cyclobutylbenzoyl)amino]thiane-4-carboxylic acid?
4-[(4-cyclobutylbenzoyl)amino]thiane-4-carboxylic acid has a molecular weight of 319.43 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyclobutylbenzoyl)amino]thiane-4-carboxylic acid is sourced from PubChem (CID 120688528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).