methyl 3-[[(2S)-2-but-3-enoxypropanoyl]sulfamoyl]thiophene-2-carboxylate

C13H17NO6S2 — CID 95161365

IUPACmethyl 3-[[(2S)-2-but-3-enoxypropanoyl]sulfamoyl]thiophene-2-carboxylate
SMILESC=CCCO[C@@H](C)C(=O)NS(=O)(=O)c1ccsc1C(=O)OC
InChIInChI=1S/C13H17NO6S2/c1-4-5-7-20-9(2)12(15)14-22(17,18)10-6-8-21-11(10)13(16)19-3/h4,6,8-9H,1,5,7H2,2-3H3,(H,14,15)/t9-/m0/s1
InChIKeyUEXFWYFNCKOGBP-VIFPVBQESA-N
MW347.41 g/mol
LogP1.32
Rot. Bonds8

About methyl 3-[[(2S)-2-but-3-enoxypropanoyl]sulfamoyl]thiophene-2-carboxylate

methyl 3-[[(2S)-2-but-3-enoxypropanoyl]sulfamoyl]thiophene-2-carboxylate (PubChem CID 95161365) has the molecular formula C13H17NO6S2 and a molecular weight of 347.41 g/mol. Its IUPAC name is methyl 3-[[(2S)-2-but-3-enoxypropanoyl]sulfamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-2-but-3-enoxypropanoyl]sulfamoyl]thiophene-2-carboxylate
PubChem CID95161365
Molecular FormulaC13H17NO6S2
Molecular Weight347.41 g/mol
Exact Mass347.05
IUPAC Namemethyl 3-[[(2S)-2-but-3-enoxypropanoyl]sulfamoyl]thiophene-2-carboxylate
SMILESC=CCCO[C@@H](C)C(=O)NS(=O)(=O)c1ccsc1C(=O)OC
InChIInChI=1S/C13H17NO6S2/c1-4-5-7-20-9(2)12(15)14-22(17,18)10-6-8-21-11(10)13(16)19-3/h4,6,8-9H,1,5,7H2,2-3H3,(H,14,15)/t9-/m0/s1
InChIKeyUEXFWYFNCKOGBP-VIFPVBQESA-N
XLogP1.32
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2-ethoxypropanoylsulfamoyl)thiophene-2-carboxylate
CID 71892320
methyl 3-(3-methylbutan-2-ylsulfamoyl)thiophene-2-carboxylate
CID 78836894
methyl 3-[(1-methoxy-3-methyl-1-oxobutan-2-yl)sulfamoyl]thiophene-2-carboxylate
CID 43409814
2-hydroxy-3-[(2-methoxycarbonylthiophen-3-yl)sulfonylamino]propanoic acid
CID 66166894
2-[(2-methoxycarbonylthiophen-3-yl)sulfonylamino]pentanoic acid
CID 43631169
methyl 3-(2-aminoethylsulfamoyl)thiophene-2-carboxylate
CID 43603472
methyl 3-[2-hydroxyethyl(prop-2-enyl)sulfamoyl]thiophene-2-carboxylate
CID 115754700
2-[(2-methoxycarbonylthiophen-3-yl)sulfonyl-prop-2-enylamino]acetic acid
CID 79264091
methyl 3-(1,3-thiazol-2-ylsulfamoyl)thiophene-2-carboxylate
CID 25044512
(2S)-2-[(2-methoxycarbonylthiophen-3-yl)sulfonylamino]hexanoic acid
CID 104934657
methyl 3-[[1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]sulfamoyl]thiophene-2-carboxylate
CID 47034950
methyl 3-[4-(2-prop-2-enylphenoxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate
CID 90577142

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-2-but-3-enoxypropanoyl]sulfamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[(2S)-2-but-3-enoxypropanoyl]sulfamoyl]thiophene-2-carboxylate (CID 95161365) is methyl 3-[[(2S)-2-but-3-enoxypropanoyl]sulfamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[(2S)-2-but-3-enoxypropanoyl]sulfamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[(2S)-2-but-3-enoxypropanoyl]sulfamoyl]thiophene-2-carboxylate is C=CCCO[C@@H](C)C(=O)NS(=O)(=O)c1ccsc1C(=O)OC.
What is the InChIKey of methyl 3-[[(2S)-2-but-3-enoxypropanoyl]sulfamoyl]thiophene-2-carboxylate?
The InChIKey is UEXFWYFNCKOGBP-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17NO6S2/c1-4-5-7-20-9(2)12(15)14-22(17,18)10-6-8-21-11(10)13(16)19-3/h4,6,8-9H,1,5,7H2,2-3H3,(H,14,15)/t9-/m0/s1.
What are the key properties of methyl 3-[[(2S)-2-but-3-enoxypropanoyl]sulfamoyl]thiophene-2-carboxylate?
methyl 3-[[(2S)-2-but-3-enoxypropanoyl]sulfamoyl]thiophene-2-carboxylate has a molecular weight of 347.41 g/mol, XLogP of 1.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-2-but-3-enoxypropanoyl]sulfamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 95161365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).