methyl 2-[(3-fluorophenyl)methyl-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylate

C17H14FNO4S — CID 139550013

IUPACmethyl 2-[(3-fluorophenyl)methyl-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylate
SMILESCOC(=O)c1cc2sc(N(C)Cc3cccc(F)c3)cc2oc1=O
InChIInChI=1S/C17H14FNO4S/c1-19(9-10-4-3-5-11(18)6-10)15-8-13-14(24-15)7-12(16(20)22-2)17(21)23-13/h3-8H,9H2,1-2H3
InChIKeyBIFBSAWQZAEPJG-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.42
Rot. Bonds4

About methyl 2-[(3-fluorophenyl)methyl-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylate

methyl 2-[(3-fluorophenyl)methyl-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylate (PubChem CID 139550013) has the molecular formula C17H14FNO4S and a molecular weight of 347.37 g/mol. Its IUPAC name is methyl 2-[(3-fluorophenyl)methyl-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3-fluorophenyl)methyl-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylate
PubChem CID139550013
Molecular FormulaC17H14FNO4S
Molecular Weight347.37 g/mol
Exact Mass347.06
IUPAC Namemethyl 2-[(3-fluorophenyl)methyl-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylate
SMILESCOC(=O)c1cc2sc(N(C)Cc3cccc(F)c3)cc2oc1=O
InChIInChI=1S/C17H14FNO4S/c1-19(9-10-4-3-5-11(18)6-10)15-8-13-14(24-15)7-12(16(20)22-2)17(21)23-13/h3-8H,9H2,1-2H3
InChIKeyBIFBSAWQZAEPJG-UHFFFAOYSA-N
XLogP3.42
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-fluorophenyl)methyl-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylate?
The IUPAC name of methyl 2-[(3-fluorophenyl)methyl-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylate (CID 139550013) is methyl 2-[(3-fluorophenyl)methyl-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylate.
What is the SMILES notation for methyl 2-[(3-fluorophenyl)methyl-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylate?
The canonical SMILES for methyl 2-[(3-fluorophenyl)methyl-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylate is COC(=O)c1cc2sc(N(C)Cc3cccc(F)c3)cc2oc1=O.
What is the InChIKey of methyl 2-[(3-fluorophenyl)methyl-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylate?
The InChIKey is BIFBSAWQZAEPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO4S/c1-19(9-10-4-3-5-11(18)6-10)15-8-13-14(24-15)7-12(16(20)22-2)17(21)23-13/h3-8H,9H2,1-2H3.
What are the key properties of methyl 2-[(3-fluorophenyl)methyl-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylate?
methyl 2-[(3-fluorophenyl)methyl-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylate has a molecular weight of 347.37 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-fluorophenyl)methyl-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylate is sourced from PubChem (CID 139550013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).