methyl 4-bromo-5-[(1-ethylpyrazol-4-yl)sulfonylamino]thiophene-2-carboxylate

C11H12BrN3O4S2 — CID 71847215

IUPACmethyl 4-bromo-5-[(1-ethylpyrazol-4-yl)sulfonylamino]thiophene-2-carboxylate
SMILESCCn1cc(S(=O)(=O)Nc2sc(C(=O)OC)cc2Br)cn1
InChIInChI=1S/C11H12BrN3O4S2/c1-3-15-6-7(5-13-15)21(17,18)14-10-8(12)4-9(20-10)11(16)19-2/h4-6,14H,3H2,1-2H3
InChIKeyFOFYSQPPNZHUKY-UHFFFAOYSA-N
MW394.27 g/mol
LogP2.31
Rot. Bonds5

About methyl 4-bromo-5-[(1-ethylpyrazol-4-yl)sulfonylamino]thiophene-2-carboxylate

methyl 4-bromo-5-[(1-ethylpyrazol-4-yl)sulfonylamino]thiophene-2-carboxylate (PubChem CID 71847215) has the molecular formula C11H12BrN3O4S2 and a molecular weight of 394.27 g/mol. Its IUPAC name is methyl 4-bromo-5-[(1-ethylpyrazol-4-yl)sulfonylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-5-[(1-ethylpyrazol-4-yl)sulfonylamino]thiophene-2-carboxylate
PubChem CID71847215
Molecular FormulaC11H12BrN3O4S2
Molecular Weight394.27 g/mol
Exact Mass392.95
IUPAC Namemethyl 4-bromo-5-[(1-ethylpyrazol-4-yl)sulfonylamino]thiophene-2-carboxylate
SMILESCCn1cc(S(=O)(=O)Nc2sc(C(=O)OC)cc2Br)cn1
InChIInChI=1S/C11H12BrN3O4S2/c1-3-15-6-7(5-13-15)21(17,18)14-10-8(12)4-9(20-10)11(16)19-2/h4-6,14H,3H2,1-2H3
InChIKeyFOFYSQPPNZHUKY-UHFFFAOYSA-N
XLogP2.31
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-5-[(1-ethylpyrazol-4-yl)sulfonylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 4-bromo-5-[(1-ethylpyrazol-4-yl)sulfonylamino]thiophene-2-carboxylate (CID 71847215) is methyl 4-bromo-5-[(1-ethylpyrazol-4-yl)sulfonylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-bromo-5-[(1-ethylpyrazol-4-yl)sulfonylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-bromo-5-[(1-ethylpyrazol-4-yl)sulfonylamino]thiophene-2-carboxylate is CCn1cc(S(=O)(=O)Nc2sc(C(=O)OC)cc2Br)cn1.
What is the InChIKey of methyl 4-bromo-5-[(1-ethylpyrazol-4-yl)sulfonylamino]thiophene-2-carboxylate?
The InChIKey is FOFYSQPPNZHUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O4S2/c1-3-15-6-7(5-13-15)21(17,18)14-10-8(12)4-9(20-10)11(16)19-2/h4-6,14H,3H2,1-2H3.
What are the key properties of methyl 4-bromo-5-[(1-ethylpyrazol-4-yl)sulfonylamino]thiophene-2-carboxylate?
methyl 4-bromo-5-[(1-ethylpyrazol-4-yl)sulfonylamino]thiophene-2-carboxylate has a molecular weight of 394.27 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-5-[(1-ethylpyrazol-4-yl)sulfonylamino]thiophene-2-carboxylate is sourced from PubChem (CID 71847215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).