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

C15H9F2NO6S2 — CID 139550313

IUPAC2-[(3,5-difluorophenyl)sulfonyl-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
SMILESCN(c1cc2oc(=O)c(C(=O)O)cc2s1)S(=O)(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C15H9F2NO6S2/c1-18(26(22,23)9-3-7(16)2-8(17)4-9)13-6-11-12(25-13)5-10(14(19)20)15(21)24-11/h2-6H,1H3,(H,19,20)
InChIKeyWHJGXMVGWIAJJA-UHFFFAOYSA-N
MW401.37 g/mol
LogP2.66
Rot. Bonds4

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

2-[(3,5-difluorophenyl)sulfonyl-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid (PubChem CID 139550313) has the molecular formula C15H9F2NO6S2 and a molecular weight of 401.37 g/mol. Its IUPAC name is 2-[(3,5-difluorophenyl)sulfonyl-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid.

Molecular Properties

Compound Name2-[(3,5-difluorophenyl)sulfonyl-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
PubChem CID139550313
Molecular FormulaC15H9F2NO6S2
Molecular Weight401.37 g/mol
Exact Mass400.98
IUPAC Name2-[(3,5-difluorophenyl)sulfonyl-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
SMILESCN(c1cc2oc(=O)c(C(=O)O)cc2s1)S(=O)(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C15H9F2NO6S2/c1-18(26(22,23)9-3-7(16)2-8(17)4-9)13-6-11-12(25-13)5-10(14(19)20)15(21)24-11/h2-6H,1H3,(H,19,20)
InChIKeyWHJGXMVGWIAJJA-UHFFFAOYSA-N
XLogP2.66
TPSA104.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-difluorophenyl)sulfonyl-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid?
The IUPAC name of 2-[(3,5-difluorophenyl)sulfonyl-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid (CID 139550313) is 2-[(3,5-difluorophenyl)sulfonyl-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid.
What is the SMILES notation for 2-[(3,5-difluorophenyl)sulfonyl-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid?
The canonical SMILES for 2-[(3,5-difluorophenyl)sulfonyl-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid is CN(c1cc2oc(=O)c(C(=O)O)cc2s1)S(=O)(=O)c1cc(F)cc(F)c1.
What is the InChIKey of 2-[(3,5-difluorophenyl)sulfonyl-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid?
The InChIKey is WHJGXMVGWIAJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F2NO6S2/c1-18(26(22,23)9-3-7(16)2-8(17)4-9)13-6-11-12(25-13)5-10(14(19)20)15(21)24-11/h2-6H,1H3,(H,19,20).
What are the key properties of 2-[(3,5-difluorophenyl)sulfonyl-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid?
2-[(3,5-difluorophenyl)sulfonyl-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid has a molecular weight of 401.37 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-difluorophenyl)sulfonyl-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid is sourced from PubChem (CID 139550313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).