4-methoxy-3-[(2-methylthiolane-2-carbonyl)amino]benzoic acid

C14H17NO4S — CID 81452306

IUPAC4-methoxy-3-[(2-methylthiolane-2-carbonyl)amino]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1NC(=O)C1(C)CCCS1
InChIInChI=1S/C14H17NO4S/c1-14(6-3-7-20-14)13(18)15-10-8-9(12(16)17)4-5-11(10)19-2/h4-5,8H,3,6-7H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyXQHJIBKNVCOOBP-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.62
Rot. Bonds4

About 4-methoxy-3-[(2-methylthiolane-2-carbonyl)amino]benzoic acid

4-methoxy-3-[(2-methylthiolane-2-carbonyl)amino]benzoic acid (PubChem CID 81452306) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 4-methoxy-3-[(2-methylthiolane-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-[(2-methylthiolane-2-carbonyl)amino]benzoic acid
PubChem CID81452306
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name4-methoxy-3-[(2-methylthiolane-2-carbonyl)amino]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1NC(=O)C1(C)CCCS1
InChIInChI=1S/C14H17NO4S/c1-14(6-3-7-20-14)13(18)15-10-8-9(12(16)17)4-5-11(10)19-2/h4-5,8H,3,6-7H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyXQHJIBKNVCOOBP-UHFFFAOYSA-N
XLogP2.62
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-4-[(2-methylthiolane-2-carbonyl)amino]benzoic acid
CID 81451697
N-[5-(3-aminoprop-1-ynyl)-2-methoxyphenyl]-2-methylthiolane-2-carboxamide
CID 81453284
3-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-4-methoxybenzoic acid
CID 115453354
3-[(1-aminocyclohexanecarbonyl)amino]-4-methoxybenzoic acid
CID 63744800
N-(2-amino-4,5-dimethoxyphenyl)-2-methylthiolane-2-carboxamide
CID 81456391
4-methoxy-3-(2-methylpropanoylamino)benzoic acid
CID 63742748
N-(4-amino-2-bromophenyl)-2-methylthiolane-2-carboxamide
CID 81456576
N-(2-amino-4-hydroxyphenyl)-2-methylthiolane-2-carboxamide
CID 107697546
3-[[(1S,3R)-3-carboxy-2,2-dimethylcyclopropanecarbonyl]amino]-4-methoxybenzoic acid
CID 95390850
3-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-4-methoxybenzamide
CID 115434921
4-methoxy-3-(prop-2-enoylamino)benzoic acid
CID 63742238
5-[(2-methylthiolane-2-carbonyl)amino]thiophene-2-carboxylic acid
CID 81450786

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[(2-methylthiolane-2-carbonyl)amino]benzoic acid?
The IUPAC name of 4-methoxy-3-[(2-methylthiolane-2-carbonyl)amino]benzoic acid (CID 81452306) is 4-methoxy-3-[(2-methylthiolane-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-methoxy-3-[(2-methylthiolane-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-methoxy-3-[(2-methylthiolane-2-carbonyl)amino]benzoic acid is COc1ccc(C(=O)O)cc1NC(=O)C1(C)CCCS1.
What is the InChIKey of 4-methoxy-3-[(2-methylthiolane-2-carbonyl)amino]benzoic acid?
The InChIKey is XQHJIBKNVCOOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-14(6-3-7-20-14)13(18)15-10-8-9(12(16)17)4-5-11(10)19-2/h4-5,8H,3,6-7H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of 4-methoxy-3-[(2-methylthiolane-2-carbonyl)amino]benzoic acid?
4-methoxy-3-[(2-methylthiolane-2-carbonyl)amino]benzoic acid has a molecular weight of 295.36 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[(2-methylthiolane-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 81452306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).