methyl 3-[(1,1-dioxothiolan-3-yl)-ethylsulfamoyl]thiophene-2-carboxylate

C12H17NO6S3 — CID 18280307

IUPACmethyl 3-[(1,1-dioxothiolan-3-yl)-ethylsulfamoyl]thiophene-2-carboxylate
SMILESCCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccsc1C(=O)OC
InChIInChI=1S/C12H17NO6S3/c1-3-13(9-5-7-21(15,16)8-9)22(17,18)10-4-6-20-11(10)12(14)19-2/h4,6,9H,3,5,7-8H2,1-2H3
InChIKeySJKXMORLQQBKSY-UHFFFAOYSA-N
MW367.47 g/mol
LogP0.73
Rot. Bonds5

About methyl 3-[(1,1-dioxothiolan-3-yl)-ethylsulfamoyl]thiophene-2-carboxylate

methyl 3-[(1,1-dioxothiolan-3-yl)-ethylsulfamoyl]thiophene-2-carboxylate (PubChem CID 18280307) has the molecular formula C12H17NO6S3 and a molecular weight of 367.47 g/mol. Its IUPAC name is methyl 3-[(1,1-dioxothiolan-3-yl)-ethylsulfamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(1,1-dioxothiolan-3-yl)-ethylsulfamoyl]thiophene-2-carboxylate
PubChem CID18280307
Molecular FormulaC12H17NO6S3
Molecular Weight367.47 g/mol
Exact Mass367.02
IUPAC Namemethyl 3-[(1,1-dioxothiolan-3-yl)-ethylsulfamoyl]thiophene-2-carboxylate
SMILESCCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccsc1C(=O)OC
InChIInChI=1S/C12H17NO6S3/c1-3-13(9-5-7-21(15,16)8-9)22(17,18)10-4-6-20-11(10)12(14)19-2/h4,6,9H,3,5,7-8H2,1-2H3
InChIKeySJKXMORLQQBKSY-UHFFFAOYSA-N
XLogP0.73
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1,1-dioxothiolan-3-yl)-ethylsulfamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(1,1-dioxothiolan-3-yl)-ethylsulfamoyl]thiophene-2-carboxylate (CID 18280307) is methyl 3-[(1,1-dioxothiolan-3-yl)-ethylsulfamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(1,1-dioxothiolan-3-yl)-ethylsulfamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(1,1-dioxothiolan-3-yl)-ethylsulfamoyl]thiophene-2-carboxylate is CCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccsc1C(=O)OC.
What is the InChIKey of methyl 3-[(1,1-dioxothiolan-3-yl)-ethylsulfamoyl]thiophene-2-carboxylate?
The InChIKey is SJKXMORLQQBKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6S3/c1-3-13(9-5-7-21(15,16)8-9)22(17,18)10-4-6-20-11(10)12(14)19-2/h4,6,9H,3,5,7-8H2,1-2H3.
What are the key properties of methyl 3-[(1,1-dioxothiolan-3-yl)-ethylsulfamoyl]thiophene-2-carboxylate?
methyl 3-[(1,1-dioxothiolan-3-yl)-ethylsulfamoyl]thiophene-2-carboxylate has a molecular weight of 367.47 g/mol, XLogP of 0.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1,1-dioxothiolan-3-yl)-ethylsulfamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 18280307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).