ethyl 4-[(5-carbamothioylthiophen-2-yl)sulfonylamino]butanoate

C11H16N2O4S3 — CID 106271350

IUPACethyl 4-[(5-carbamothioylthiophen-2-yl)sulfonylamino]butanoate
SMILESCCOC(=O)CCCNS(=O)(=O)c1ccc(C(N)=S)s1
InChIInChI=1S/C11H16N2O4S3/c1-2-17-9(14)4-3-7-13-20(15,16)10-6-5-8(19-10)11(12)18/h5-6,13H,2-4,7H2,1H3,(H2,12,18)
InChIKeyAELZOASLSDIZIL-UHFFFAOYSA-N
MW336.46 g/mol
LogP1.00
Rot. Bonds8

About ethyl 4-[(5-carbamothioylthiophen-2-yl)sulfonylamino]butanoate

ethyl 4-[(5-carbamothioylthiophen-2-yl)sulfonylamino]butanoate (PubChem CID 106271350) has the molecular formula C11H16N2O4S3 and a molecular weight of 336.46 g/mol. Its IUPAC name is ethyl 4-[(5-carbamothioylthiophen-2-yl)sulfonylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(5-carbamothioylthiophen-2-yl)sulfonylamino]butanoate
PubChem CID106271350
Molecular FormulaC11H16N2O4S3
Molecular Weight336.46 g/mol
Exact Mass336.03
IUPAC Nameethyl 4-[(5-carbamothioylthiophen-2-yl)sulfonylamino]butanoate
SMILESCCOC(=O)CCCNS(=O)(=O)c1ccc(C(N)=S)s1
InChIInChI=1S/C11H16N2O4S3/c1-2-17-9(14)4-3-7-13-20(15,16)10-6-5-8(19-10)11(12)18/h5-6,13H,2-4,7H2,1H3,(H2,12,18)
InChIKeyAELZOASLSDIZIL-UHFFFAOYSA-N
XLogP1.00
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[(5-carbamothioylthiophen-2-yl)sulfonylamino]propanoate
CID 106270997
methyl 3-[(5-carbamothioylthiophen-2-yl)sulfonylamino]propanoate
CID 114166602
5-[(5-carbamothioylthiophen-2-yl)sulfonylamino]pentanamide
CID 106272188
ethyl 4-[(4-carbamothioylphenyl)sulfonylamino]butanoate
CID 64576394
5-[4-[methyl(propan-2-yl)amino]butylsulfamoyl]thiophene-2-carbothioamide
CID 106270991
2-[2-[(5-carbamothioylthiophen-2-yl)sulfonylamino]ethoxy]acetamide
CID 106272189
5-(3-pyrrolidin-1-ylpropylsulfamoyl)thiophene-2-carbothioamide
CID 106271155
3-[(5-carbamothioylthiophen-2-yl)sulfonylamino]-N-cyclopropylpropanamide
CID 106271482
5-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]thiophene-2-carbothioamide
CID 114166719
ethyl 4-[(2-phenylphenyl)sulfonylamino]butanoate
CID 134061973
5-[(1-propylcyclopropyl)methylsulfamoyl]thiophene-2-carbothioamide
CID 106272096
3-[(4-ethoxy-4-oxobutyl)sulfamoyl]thiophene-2-carboxylic acid
CID 60709040

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-carbamothioylthiophen-2-yl)sulfonylamino]butanoate?
The IUPAC name of ethyl 4-[(5-carbamothioylthiophen-2-yl)sulfonylamino]butanoate (CID 106271350) is ethyl 4-[(5-carbamothioylthiophen-2-yl)sulfonylamino]butanoate.
What is the SMILES notation for ethyl 4-[(5-carbamothioylthiophen-2-yl)sulfonylamino]butanoate?
The canonical SMILES for ethyl 4-[(5-carbamothioylthiophen-2-yl)sulfonylamino]butanoate is CCOC(=O)CCCNS(=O)(=O)c1ccc(C(N)=S)s1.
What is the InChIKey of ethyl 4-[(5-carbamothioylthiophen-2-yl)sulfonylamino]butanoate?
The InChIKey is AELZOASLSDIZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S3/c1-2-17-9(14)4-3-7-13-20(15,16)10-6-5-8(19-10)11(12)18/h5-6,13H,2-4,7H2,1H3,(H2,12,18).
What are the key properties of ethyl 4-[(5-carbamothioylthiophen-2-yl)sulfonylamino]butanoate?
ethyl 4-[(5-carbamothioylthiophen-2-yl)sulfonylamino]butanoate has a molecular weight of 336.46 g/mol, XLogP of 1.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-carbamothioylthiophen-2-yl)sulfonylamino]butanoate is sourced from PubChem (CID 106271350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).