methyl 4-methyl-3-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]thiophene-2-carboxylate

C11H13N3O4S2 — CID 114916099

IUPACmethyl 4-methyl-3-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1NS(=O)(=O)c1cnc(C)[nH]1
InChIInChI=1S/C11H13N3O4S2/c1-6-5-19-10(11(15)18-3)9(6)14-20(16,17)8-4-12-7(2)13-8/h4-5,14H,1-3H3,(H,12,13)
InChIKeyYBBSMBGSJBRGRV-UHFFFAOYSA-N
MW315.38 g/mol
LogP1.68
Rot. Bonds4

About methyl 4-methyl-3-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]thiophene-2-carboxylate

methyl 4-methyl-3-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]thiophene-2-carboxylate (PubChem CID 114916099) has the molecular formula C11H13N3O4S2 and a molecular weight of 315.38 g/mol. Its IUPAC name is methyl 4-methyl-3-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]thiophene-2-carboxylate
PubChem CID114916099
Molecular FormulaC11H13N3O4S2
Molecular Weight315.38 g/mol
Exact Mass315.03
IUPAC Namemethyl 4-methyl-3-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1NS(=O)(=O)c1cnc(C)[nH]1
InChIInChI=1S/C11H13N3O4S2/c1-6-5-19-10(11(15)18-3)9(6)14-20(16,17)8-4-12-7(2)13-8/h4-5,14H,1-3H3,(H,12,13)
InChIKeyYBBSMBGSJBRGRV-UHFFFAOYSA-N
XLogP1.68
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 4-methyl-3-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]thiophene-2-carboxylate (CID 114916099) is methyl 4-methyl-3-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-methyl-3-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-methyl-3-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]thiophene-2-carboxylate is COC(=O)c1scc(C)c1NS(=O)(=O)c1cnc(C)[nH]1.
What is the InChIKey of methyl 4-methyl-3-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]thiophene-2-carboxylate?
The InChIKey is YBBSMBGSJBRGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4S2/c1-6-5-19-10(11(15)18-3)9(6)14-20(16,17)8-4-12-7(2)13-8/h4-5,14H,1-3H3,(H,12,13).
What are the key properties of methyl 4-methyl-3-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]thiophene-2-carboxylate?
methyl 4-methyl-3-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]thiophene-2-carboxylate has a molecular weight of 315.38 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]thiophene-2-carboxylate is sourced from PubChem (CID 114916099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).