methyl 2-[(4-fluorophenyl)methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylate

C16H12FNO4S — CID 139550010

IUPACmethyl 2-[(4-fluorophenyl)methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylate
SMILESCOC(=O)c1cc2sc(NCc3ccc(F)cc3)cc2oc1=O
InChIInChI=1S/C16H12FNO4S/c1-21-15(19)11-6-13-12(22-16(11)20)7-14(23-13)18-8-9-2-4-10(17)5-3-9/h2-7,18H,8H2,1H3
InChIKeyORTJRCGDWBJBIM-UHFFFAOYSA-N
MW333.34 g/mol
LogP3.39
Rot. Bonds4

About methyl 2-[(4-fluorophenyl)methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylate

methyl 2-[(4-fluorophenyl)methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylate (PubChem CID 139550010) has the molecular formula C16H12FNO4S and a molecular weight of 333.34 g/mol. Its IUPAC name is methyl 2-[(4-fluorophenyl)methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-fluorophenyl)methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylate
PubChem CID139550010
Molecular FormulaC16H12FNO4S
Molecular Weight333.34 g/mol
Exact Mass333.05
IUPAC Namemethyl 2-[(4-fluorophenyl)methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylate
SMILESCOC(=O)c1cc2sc(NCc3ccc(F)cc3)cc2oc1=O
InChIInChI=1S/C16H12FNO4S/c1-21-15(19)11-6-13-12(22-16(11)20)7-14(23-13)18-8-9-2-4-10(17)5-3-9/h2-7,18H,8H2,1H3
InChIKeyORTJRCGDWBJBIM-UHFFFAOYSA-N
XLogP3.39
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-bromo-5-oxothieno[3,2-b]pyran-6-carboxylate
CID 139550435
methyl 5-fluoro-2-[(4-fluorophenyl)methylamino]benzoate
CID 43735453
methyl 2-[(3-methoxybenzoyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylate
CID 139537345
1-(bromomethyl)-4-methylbenzene;methyl 2-(methylamino)-5-oxothieno[3,2-b]pyran-6-carboxylate;methyl 2-[methyl-[(4-methylphenyl)methyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylate
CID 162020961
methyl 6-ethyl-5-(4-fluorophenyl)-2-oxopyran-3-carboxylate
CID 102359711
methyl 5-[(4-fluorophenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 2997066
methyl 5-fluoro-2-oxochromene-3-carboxylate
CID 166609254
methyl 3-[(4-fluorophenyl)methylamino]pyridine-4-carboxylate
CID 83322074
methyl 2-[(3,4-difluorophenyl)methylamino]-4-fluorobenzoate
CID 43735155
methyl 2-[(4-fluorophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 113306639
methyl 2-[methyl-(3-methylbenzoyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylate
CID 160720781
methyl 5-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methylfuran-2-carboxylate
CID 34547898

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-fluorophenyl)methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylate?
The IUPAC name of methyl 2-[(4-fluorophenyl)methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylate (CID 139550010) is methyl 2-[(4-fluorophenyl)methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylate.
What is the SMILES notation for methyl 2-[(4-fluorophenyl)methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylate?
The canonical SMILES for methyl 2-[(4-fluorophenyl)methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylate is COC(=O)c1cc2sc(NCc3ccc(F)cc3)cc2oc1=O.
What is the InChIKey of methyl 2-[(4-fluorophenyl)methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylate?
The InChIKey is ORTJRCGDWBJBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO4S/c1-21-15(19)11-6-13-12(22-16(11)20)7-14(23-13)18-8-9-2-4-10(17)5-3-9/h2-7,18H,8H2,1H3.
What are the key properties of methyl 2-[(4-fluorophenyl)methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylate?
methyl 2-[(4-fluorophenyl)methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylate has a molecular weight of 333.34 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-fluorophenyl)methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylate is sourced from PubChem (CID 139550010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).