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

C10H14N2O4S3 — CID 106270997

IUPACethyl 3-[(5-carbamothioylthiophen-2-yl)sulfonylamino]propanoate
SMILESCCOC(=O)CCNS(=O)(=O)c1ccc(C(N)=S)s1
InChIInChI=1S/C10H14N2O4S3/c1-2-16-8(13)5-6-12-19(14,15)9-4-3-7(18-9)10(11)17/h3-4,12H,2,5-6H2,1H3,(H2,11,17)
InChIKeyAXHBZRPYPBPIDA-UHFFFAOYSA-N
MW322.43 g/mol
LogP0.61
Rot. Bonds7

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

ethyl 3-[(5-carbamothioylthiophen-2-yl)sulfonylamino]propanoate (PubChem CID 106270997) has the molecular formula C10H14N2O4S3 and a molecular weight of 322.43 g/mol. Its IUPAC name is ethyl 3-[(5-carbamothioylthiophen-2-yl)sulfonylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(5-carbamothioylthiophen-2-yl)sulfonylamino]propanoate
PubChem CID106270997
Molecular FormulaC10H14N2O4S3
Molecular Weight322.43 g/mol
Exact Mass322.01
IUPAC Nameethyl 3-[(5-carbamothioylthiophen-2-yl)sulfonylamino]propanoate
SMILESCCOC(=O)CCNS(=O)(=O)c1ccc(C(N)=S)s1
InChIInChI=1S/C10H14N2O4S3/c1-2-16-8(13)5-6-12-19(14,15)9-4-3-7(18-9)10(11)17/h3-4,12H,2,5-6H2,1H3,(H2,11,17)
InChIKeyAXHBZRPYPBPIDA-UHFFFAOYSA-N
XLogP0.61
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 50.61
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 4-[(5-carbamothioylthiophen-2-yl)sulfonylamino]butanoate
CID 106271350
methyl 3-[(5-carbamothioylthiophen-2-yl)sulfonylamino]propanoate
CID 114166602
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
ethyl 3-[(2-amino-1,3-thiazol-5-yl)sulfonylamino]propanoate
CID 86629880
5-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]thiophene-2-carbothioamide
CID 114166719
ethyl 3-[(2-carbamothioyl-3-pyridinyl)sulfonylamino]propanoate
CID 106597141
5-[(1-propylcyclopropyl)methylsulfamoyl]thiophene-2-carbothioamide
CID 106272096
5-(3-pyrrolidin-1-ylpropylsulfamoyl)thiophene-2-carbothioamide
CID 106271155
5-[(1-ethylpiperidin-4-yl)methylsulfamoyl]thiophene-2-carbothioamide
CID 106270897

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5-carbamothioylthiophen-2-yl)sulfonylamino]propanoate?
The IUPAC name of ethyl 3-[(5-carbamothioylthiophen-2-yl)sulfonylamino]propanoate (CID 106270997) is ethyl 3-[(5-carbamothioylthiophen-2-yl)sulfonylamino]propanoate.
What is the SMILES notation for ethyl 3-[(5-carbamothioylthiophen-2-yl)sulfonylamino]propanoate?
The canonical SMILES for ethyl 3-[(5-carbamothioylthiophen-2-yl)sulfonylamino]propanoate is CCOC(=O)CCNS(=O)(=O)c1ccc(C(N)=S)s1.
What is the InChIKey of ethyl 3-[(5-carbamothioylthiophen-2-yl)sulfonylamino]propanoate?
The InChIKey is AXHBZRPYPBPIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4S3/c1-2-16-8(13)5-6-12-19(14,15)9-4-3-7(18-9)10(11)17/h3-4,12H,2,5-6H2,1H3,(H2,11,17).
What are the key properties of ethyl 3-[(5-carbamothioylthiophen-2-yl)sulfonylamino]propanoate?
ethyl 3-[(5-carbamothioylthiophen-2-yl)sulfonylamino]propanoate has a molecular weight of 322.43 g/mol, XLogP of 0.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5-carbamothioylthiophen-2-yl)sulfonylamino]propanoate is sourced from PubChem (CID 106270997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).