methyl 5-(azetidin-1-ylsulfonyl)thiophene-2-carboxylate

C9H11NO4S2 — CID 167189162

IUPACmethyl 5-(azetidin-1-ylsulfonyl)thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC2)s1
InChIInChI=1S/C9H11NO4S2/c1-14-9(11)7-3-4-8(15-7)16(12,13)10-5-2-6-10/h3-4H,2,5-6H2,1H3
InChIKeyDRASMQRXWUTZEA-UHFFFAOYSA-N
MW261.32 g/mol
LogP0.93
Rot. Bonds3

About methyl 5-(azetidin-1-ylsulfonyl)thiophene-2-carboxylate

methyl 5-(azetidin-1-ylsulfonyl)thiophene-2-carboxylate (PubChem CID 167189162) has the molecular formula C9H11NO4S2 and a molecular weight of 261.32 g/mol. Its IUPAC name is methyl 5-(azetidin-1-ylsulfonyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(azetidin-1-ylsulfonyl)thiophene-2-carboxylate
PubChem CID167189162
Molecular FormulaC9H11NO4S2
Molecular Weight261.32 g/mol
Exact Mass261.01
IUPAC Namemethyl 5-(azetidin-1-ylsulfonyl)thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC2)s1
InChIInChI=1S/C9H11NO4S2/c1-14-9(11)7-3-4-8(15-7)16(12,13)10-5-2-6-10/h3-4H,2,5-6H2,1H3
InChIKeyDRASMQRXWUTZEA-UHFFFAOYSA-N
XLogP0.93
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(azetidin-1-ylsulfonyl)thiophene-2-carboxylate?
The IUPAC name of methyl 5-(azetidin-1-ylsulfonyl)thiophene-2-carboxylate (CID 167189162) is methyl 5-(azetidin-1-ylsulfonyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(azetidin-1-ylsulfonyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 5-(azetidin-1-ylsulfonyl)thiophene-2-carboxylate is COC(=O)c1ccc(S(=O)(=O)N2CCC2)s1.
What is the InChIKey of methyl 5-(azetidin-1-ylsulfonyl)thiophene-2-carboxylate?
The InChIKey is DRASMQRXWUTZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S2/c1-14-9(11)7-3-4-8(15-7)16(12,13)10-5-2-6-10/h3-4H,2,5-6H2,1H3.
What are the key properties of methyl 5-(azetidin-1-ylsulfonyl)thiophene-2-carboxylate?
methyl 5-(azetidin-1-ylsulfonyl)thiophene-2-carboxylate has a molecular weight of 261.32 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(azetidin-1-ylsulfonyl)thiophene-2-carboxylate is sourced from PubChem (CID 167189162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).