methyl 3-[benzyl(methylsulfonyl)amino]thiophene-2-carboxylate

C14H15NO4S2 — CID 7245587

IUPACmethyl 3-[benzyl(methylsulfonyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1N(Cc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C14H15NO4S2/c1-19-14(16)13-12(8-9-20-13)15(21(2,17)18)10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3
InChIKeyHWJZGOAKOHKGJK-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.50
Rot. Bonds5

About methyl 3-[benzyl(methylsulfonyl)amino]thiophene-2-carboxylate

methyl 3-[benzyl(methylsulfonyl)amino]thiophene-2-carboxylate (PubChem CID 7245587) has the molecular formula C14H15NO4S2 and a molecular weight of 325.41 g/mol. Its IUPAC name is methyl 3-[benzyl(methylsulfonyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[benzyl(methylsulfonyl)amino]thiophene-2-carboxylate
PubChem CID7245587
Molecular FormulaC14H15NO4S2
Molecular Weight325.41 g/mol
Exact Mass325.04
IUPAC Namemethyl 3-[benzyl(methylsulfonyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1N(Cc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C14H15NO4S2/c1-19-14(16)13-12(8-9-20-13)15(21(2,17)18)10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3
InChIKeyHWJZGOAKOHKGJK-UHFFFAOYSA-N
XLogP2.50
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[benzyl(methylsulfonyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[benzyl(methylsulfonyl)amino]thiophene-2-carboxylate (CID 7245587) is methyl 3-[benzyl(methylsulfonyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[benzyl(methylsulfonyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[benzyl(methylsulfonyl)amino]thiophene-2-carboxylate is COC(=O)c1sccc1N(Cc1ccccc1)S(C)(=O)=O.
What is the InChIKey of methyl 3-[benzyl(methylsulfonyl)amino]thiophene-2-carboxylate?
The InChIKey is HWJZGOAKOHKGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4S2/c1-19-14(16)13-12(8-9-20-13)15(21(2,17)18)10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3.
What are the key properties of methyl 3-[benzyl(methylsulfonyl)amino]thiophene-2-carboxylate?
methyl 3-[benzyl(methylsulfonyl)amino]thiophene-2-carboxylate has a molecular weight of 325.41 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[benzyl(methylsulfonyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 7245587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).