3-(ethanethioylamino)-5-methoxycarbonylbenzoic acid

C11H11NO4S — CID 22988194

IUPAC3-(ethanethioylamino)-5-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1cc(NC(C)=S)cc(C(=O)O)c1
InChIInChI=1S/C11H11NO4S/c1-6(17)12-9-4-7(10(13)14)3-8(5-9)11(15)16-2/h3-5H,1-2H3,(H,12,17)(H,13,14)
InChIKeyPISZDRBKDSYAEF-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.93
Rot. Bonds3

About 3-(ethanethioylamino)-5-methoxycarbonylbenzoic acid

3-(ethanethioylamino)-5-methoxycarbonylbenzoic acid (PubChem CID 22988194) has the molecular formula C11H11NO4S and a molecular weight of 253.28 g/mol. Its IUPAC name is 3-(ethanethioylamino)-5-methoxycarbonylbenzoic acid.

Molecular Properties

Compound Name3-(ethanethioylamino)-5-methoxycarbonylbenzoic acid
PubChem CID22988194
Molecular FormulaC11H11NO4S
Molecular Weight253.28 g/mol
Exact Mass253.04
IUPAC Name3-(ethanethioylamino)-5-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1cc(NC(C)=S)cc(C(=O)O)c1
InChIInChI=1S/C11H11NO4S/c1-6(17)12-9-4-7(10(13)14)3-8(5-9)11(15)16-2/h3-5H,1-2H3,(H,12,17)(H,13,14)
InChIKeyPISZDRBKDSYAEF-UHFFFAOYSA-N
XLogP1.93
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

dimethyl 5-acetamidobenzene-1,3-dicarboxylate
CID 610627
3-methoxycarbonyl-5-methylbenzoic acid
CID 7210836
3-methoxycarbonyl-5-(propylcarbamoylamino)benzoic acid
CID 163995662
lithium;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;5-hydroxybenzene-1,3-dicarboxylic acid;hydroxide
CID 157422801
dimethyl 5-[[3-[3,5-bis(methoxycarbonyl)anilino]-2-methyl-3-oxopropanoyl]amino]benzene-1,3-dicarboxylate
CID 71122038
4-[3,5-bis(methoxycarbonyl)anilino]-4-oxobut-2-enoic acid
CID 771032
dimethyl 5-[[3-[3,5-bis(methoxycarbonyl)anilino]-3-oxo-2-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
CID 3394738
5-(carboxyamino)benzene-1,3-dicarboxylic acid
CID 18974712
3,5-ditert-butylbenzoic acid;methyl 3,5-ditert-butylbenzoate
CID 161481507
dimethyl 5-[[5-[3,5-bis(methoxycarbonyl)anilino]-5-oxopentanoyl]amino]benzene-1,3-dicarboxylate
CID 4100677
5-(2-methylprop-2-enoylamino)benzene-1,3-dicarboxylic acid
CID 773544
dimethyl 5-(3-methylbutanoylcarbamothioylamino)benzene-1,3-dicarboxylate
CID 4941797

Frequently Asked Questions

What is the IUPAC name of 3-(ethanethioylamino)-5-methoxycarbonylbenzoic acid?
The IUPAC name of 3-(ethanethioylamino)-5-methoxycarbonylbenzoic acid (CID 22988194) is 3-(ethanethioylamino)-5-methoxycarbonylbenzoic acid.
What is the SMILES notation for 3-(ethanethioylamino)-5-methoxycarbonylbenzoic acid?
The canonical SMILES for 3-(ethanethioylamino)-5-methoxycarbonylbenzoic acid is COC(=O)c1cc(NC(C)=S)cc(C(=O)O)c1.
What is the InChIKey of 3-(ethanethioylamino)-5-methoxycarbonylbenzoic acid?
The InChIKey is PISZDRBKDSYAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4S/c1-6(17)12-9-4-7(10(13)14)3-8(5-9)11(15)16-2/h3-5H,1-2H3,(H,12,17)(H,13,14).
What are the key properties of 3-(ethanethioylamino)-5-methoxycarbonylbenzoic acid?
3-(ethanethioylamino)-5-methoxycarbonylbenzoic acid has a molecular weight of 253.28 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethanethioylamino)-5-methoxycarbonylbenzoic acid is sourced from PubChem (CID 22988194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).