methyl 3-amino-4-propan-2-ylsulfonylthiophene-2-carboxylate

C9H13NO4S2 — CID 2778568

IUPACmethyl 3-amino-4-propan-2-ylsulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(S(=O)(=O)C(C)C)c1N
InChIInChI=1S/C9H13NO4S2/c1-5(2)16(12,13)6-4-15-8(7(6)10)9(11)14-3/h4-5H,10H2,1-3H3
InChIKeyLSLWECVRXQXIRH-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.30
Rot. Bonds3

About methyl 3-amino-4-propan-2-ylsulfonylthiophene-2-carboxylate

methyl 3-amino-4-propan-2-ylsulfonylthiophene-2-carboxylate (PubChem CID 2778568) has the molecular formula C9H13NO4S2 and a molecular weight of 263.34 g/mol. Its IUPAC name is methyl 3-amino-4-propan-2-ylsulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-propan-2-ylsulfonylthiophene-2-carboxylate
PubChem CID2778568
Molecular FormulaC9H13NO4S2
Molecular Weight263.34 g/mol
Exact Mass263.03
IUPAC Namemethyl 3-amino-4-propan-2-ylsulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(S(=O)(=O)C(C)C)c1N
InChIInChI=1S/C9H13NO4S2/c1-5(2)16(12,13)6-4-15-8(7(6)10)9(11)14-3/h4-5H,10H2,1-3H3
InChIKeyLSLWECVRXQXIRH-UHFFFAOYSA-N
XLogP1.30
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-propan-2-ylsulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-4-propan-2-ylsulfonylthiophene-2-carboxylate (CID 2778568) is methyl 3-amino-4-propan-2-ylsulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-propan-2-ylsulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-propan-2-ylsulfonylthiophene-2-carboxylate is COC(=O)c1scc(S(=O)(=O)C(C)C)c1N.
What is the InChIKey of methyl 3-amino-4-propan-2-ylsulfonylthiophene-2-carboxylate?
The InChIKey is LSLWECVRXQXIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4S2/c1-5(2)16(12,13)6-4-15-8(7(6)10)9(11)14-3/h4-5H,10H2,1-3H3.
What are the key properties of methyl 3-amino-4-propan-2-ylsulfonylthiophene-2-carboxylate?
methyl 3-amino-4-propan-2-ylsulfonylthiophene-2-carboxylate has a molecular weight of 263.34 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-propan-2-ylsulfonylthiophene-2-carboxylate is sourced from PubChem (CID 2778568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).