methyl 3-[(5-carbamothioylthiophen-2-yl)sulfonylamino]propanoate

C9H12N2O4S3 — CID 114166602

IUPACmethyl 3-[(5-carbamothioylthiophen-2-yl)sulfonylamino]propanoate
SMILESCOC(=O)CCNS(=O)(=O)c1ccc(C(N)=S)s1
InChIInChI=1S/C9H12N2O4S3/c1-15-7(12)4-5-11-18(13,14)8-3-2-6(17-8)9(10)16/h2-3,11H,4-5H2,1H3,(H2,10,16)
InChIKeyMDAXQEIIKWVFOM-UHFFFAOYSA-N
MW308.41 g/mol
LogP0.22
Rot. Bonds6

About methyl 3-[(5-carbamothioylthiophen-2-yl)sulfonylamino]propanoate

methyl 3-[(5-carbamothioylthiophen-2-yl)sulfonylamino]propanoate (PubChem CID 114166602) has the molecular formula C9H12N2O4S3 and a molecular weight of 308.41 g/mol. Its IUPAC name is methyl 3-[(5-carbamothioylthiophen-2-yl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5-carbamothioylthiophen-2-yl)sulfonylamino]propanoate
PubChem CID114166602
Molecular FormulaC9H12N2O4S3
Molecular Weight308.41 g/mol
Exact Mass308.00
IUPAC Namemethyl 3-[(5-carbamothioylthiophen-2-yl)sulfonylamino]propanoate
SMILESCOC(=O)CCNS(=O)(=O)c1ccc(C(N)=S)s1
InChIInChI=1S/C9H12N2O4S3/c1-15-7(12)4-5-11-18(13,14)8-3-2-6(17-8)9(10)16/h2-3,11H,4-5H2,1H3,(H2,10,16)
InChIKeyMDAXQEIIKWVFOM-UHFFFAOYSA-N
XLogP0.22
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[(5-carbamothioylthiophen-2-yl)sulfonylamino]propanoate
CID 106270997
ethyl 4-[(5-carbamothioylthiophen-2-yl)sulfonylamino]butanoate
CID 106271350
5-[(5-carbamothioylthiophen-2-yl)sulfonylamino]pentanamide
CID 106272188
2-[2-[(5-carbamothioylthiophen-2-yl)sulfonylamino]ethoxy]acetamide
CID 106272189
3-[(5-carbamothioylthiophen-2-yl)sulfonylamino]-N-cyclopropylpropanamide
CID 106271482
5-[4-[methyl(propan-2-yl)amino]butylsulfamoyl]thiophene-2-carbothioamide
CID 106270991
5-(3-pyrrolidin-1-ylpropylsulfamoyl)thiophene-2-carbothioamide
CID 106271155
5-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]thiophene-2-carbothioamide
CID 114166719
5-(thiophen-2-ylmethylsulfamoyl)thiophene-2-carbothioamide
CID 106270297
5-[(1-propylcyclopropyl)methylsulfamoyl]thiophene-2-carbothioamide
CID 106272096
5-(2-imidazol-1-ylethylsulfamoyl)thiophene-2-carbothioamide
CID 106270612
5-[(2-fluorophenyl)methylsulfamoyl]thiophene-2-carbothioamide
CID 106270100

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-carbamothioylthiophen-2-yl)sulfonylamino]propanoate?
The IUPAC name of methyl 3-[(5-carbamothioylthiophen-2-yl)sulfonylamino]propanoate (CID 114166602) is methyl 3-[(5-carbamothioylthiophen-2-yl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 3-[(5-carbamothioylthiophen-2-yl)sulfonylamino]propanoate?
The canonical SMILES for methyl 3-[(5-carbamothioylthiophen-2-yl)sulfonylamino]propanoate is COC(=O)CCNS(=O)(=O)c1ccc(C(N)=S)s1.
What is the InChIKey of methyl 3-[(5-carbamothioylthiophen-2-yl)sulfonylamino]propanoate?
The InChIKey is MDAXQEIIKWVFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4S3/c1-15-7(12)4-5-11-18(13,14)8-3-2-6(17-8)9(10)16/h2-3,11H,4-5H2,1H3,(H2,10,16).
What are the key properties of methyl 3-[(5-carbamothioylthiophen-2-yl)sulfonylamino]propanoate?
methyl 3-[(5-carbamothioylthiophen-2-yl)sulfonylamino]propanoate has a molecular weight of 308.41 g/mol, XLogP of 0.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-carbamothioylthiophen-2-yl)sulfonylamino]propanoate is sourced from PubChem (CID 114166602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).