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

C16H12FNO4S — CID 139537256

IUPAC2-[(3-fluorophenyl)methyl-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
SMILESCN(Cc1cccc(F)c1)c1cc2oc(=O)c(C(=O)O)cc2s1
InChIInChI=1S/C16H12FNO4S/c1-18(8-9-3-2-4-10(17)5-9)14-7-12-13(23-14)6-11(15(19)20)16(21)22-12/h2-7H,8H2,1H3,(H,19,20)
InChIKeyZUDHNYLIPACVJI-UHFFFAOYSA-N
MW333.34 g/mol
LogP3.33
Rot. Bonds4

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

2-[(3-fluorophenyl)methyl-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid (PubChem CID 139537256) has the molecular formula C16H12FNO4S and a molecular weight of 333.34 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
PubChem CID139537256
Molecular FormulaC16H12FNO4S
Molecular Weight333.34 g/mol
Exact Mass333.05
IUPAC Name2-[(3-fluorophenyl)methyl-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
SMILESCN(Cc1cccc(F)c1)c1cc2oc(=O)c(C(=O)O)cc2s1
InChIInChI=1S/C16H12FNO4S/c1-18(8-9-3-2-4-10(17)5-9)14-7-12-13(23-14)6-11(15(19)20)16(21)22-12/h2-7H,8H2,1H3,(H,19,20)
InChIKeyZUDHNYLIPACVJI-UHFFFAOYSA-N
XLogP3.33
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(3-fluorophenyl)methyl-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylate
CID 139550013
2-[methyl-[(4-methylphenyl)methyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
CID 158903943
2-[[3-(4-fluorophenyl)phenyl]methyl-methylamino]-6-(1-hydroxyethenyl)thieno[3,2-b]pyran-5-one
CID 167535637
2-[methyl(oxetan-3-ylmethyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
CID 139550037
2-fluoro-4-[(3-fluorophenyl)methyl-methylamino]benzoic acid
CID 115485286
2-[(4-fluoro-3-methylbenzoyl)-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
CID 159658515
4-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid
CID 43364770
2-[methyl-[4-(trifluoromethyl)phenyl]sulfinylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
CID 164590253
5-[[(3-fluorophenyl)methyl-methylamino]methyl]thiophene-2-carboxylic acid
CID 63377918
2-[(3-fluorophenyl)methyl-methylamino]-6-methylpyridine-3-carboxylic acid
CID 62703512
3-[(3-fluorophenyl)methyl-methylamino]pyridazine-4-carboxylic acid
CID 80517596
3-amino-5-[(3-fluorophenyl)methyl-methylamino]-N-methylthiophene-2-carboxamide
CID 103420742

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid?
The IUPAC name of 2-[(3-fluorophenyl)methyl-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid (CID 139537256) is 2-[(3-fluorophenyl)methyl-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid?
The canonical SMILES for 2-[(3-fluorophenyl)methyl-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid is CN(Cc1cccc(F)c1)c1cc2oc(=O)c(C(=O)O)cc2s1.
What is the InChIKey of 2-[(3-fluorophenyl)methyl-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid?
The InChIKey is ZUDHNYLIPACVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO4S/c1-18(8-9-3-2-4-10(17)5-9)14-7-12-13(23-14)6-11(15(19)20)16(21)22-12/h2-7H,8H2,1H3,(H,19,20).
What are the key properties of 2-[(3-fluorophenyl)methyl-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid?
2-[(3-fluorophenyl)methyl-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid has a molecular weight of 333.34 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid is sourced from PubChem (CID 139537256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).