methyl 3-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]sulfonylthiophene-2-carboxylate

C14H15NO7S3 — CID 71809446

IUPACmethyl 3-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CC(S(=O)(=O)Cc2ccco2)C1
InChIInChI=1S/C14H15NO7S3/c1-21-14(16)13-12(4-6-23-13)25(19,20)15-7-11(8-15)24(17,18)9-10-3-2-5-22-10/h2-6,11H,7-9H2,1H3
InChIKeyFDGMMXZMDNUNLB-UHFFFAOYSA-N
MW405.48 g/mol
LogP1.12
Rot. Bonds6

About methyl 3-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]sulfonylthiophene-2-carboxylate

methyl 3-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]sulfonylthiophene-2-carboxylate (PubChem CID 71809446) has the molecular formula C14H15NO7S3 and a molecular weight of 405.48 g/mol. Its IUPAC name is methyl 3-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]sulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]sulfonylthiophene-2-carboxylate
PubChem CID71809446
Molecular FormulaC14H15NO7S3
Molecular Weight405.48 g/mol
Exact Mass405.00
IUPAC Namemethyl 3-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CC(S(=O)(=O)Cc2ccco2)C1
InChIInChI=1S/C14H15NO7S3/c1-21-14(16)13-12(4-6-23-13)25(19,20)15-7-11(8-15)24(17,18)9-10-3-2-5-22-10/h2-6,11H,7-9H2,1H3
InChIKeyFDGMMXZMDNUNLB-UHFFFAOYSA-N
XLogP1.12
TPSA110.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]sulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]sulfonylthiophene-2-carboxylate (CID 71809446) is methyl 3-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]sulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]sulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]sulfonylthiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)N1CC(S(=O)(=O)Cc2ccco2)C1.
What is the InChIKey of methyl 3-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]sulfonylthiophene-2-carboxylate?
The InChIKey is FDGMMXZMDNUNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO7S3/c1-21-14(16)13-12(4-6-23-13)25(19,20)15-7-11(8-15)24(17,18)9-10-3-2-5-22-10/h2-6,11H,7-9H2,1H3.
What are the key properties of methyl 3-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]sulfonylthiophene-2-carboxylate?
methyl 3-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]sulfonylthiophene-2-carboxylate has a molecular weight of 405.48 g/mol, XLogP of 1.12, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]sulfonylthiophene-2-carboxylate is sourced from PubChem (CID 71809446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).