2-[methyl-[4-(trifluoromethyl)phenyl]sulfinylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid

C16H10F3NO5S2 — CID 164590253

IUPAC2-[methyl-[4-(trifluoromethyl)phenyl]sulfinylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
SMILESCN(c1cc2oc(=O)c(C(=O)O)cc2s1)S(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H10F3NO5S2/c1-20(27(24)9-4-2-8(3-5-9)16(17,18)19)13-7-11-12(26-13)6-10(14(21)22)15(23)25-11/h2-7H,1H3,(H,21,22)
InChIKeyJZEDAAMKCVKJCY-UHFFFAOYSA-N
MW417.39 g/mol
LogP3.73
Rot. Bonds4

About 2-[methyl-[4-(trifluoromethyl)phenyl]sulfinylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid

2-[methyl-[4-(trifluoromethyl)phenyl]sulfinylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid (PubChem CID 164590253) has the molecular formula C16H10F3NO5S2 and a molecular weight of 417.39 g/mol. Its IUPAC name is 2-[methyl-[4-(trifluoromethyl)phenyl]sulfinylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid.

Molecular Properties

Compound Name2-[methyl-[4-(trifluoromethyl)phenyl]sulfinylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
PubChem CID164590253
Molecular FormulaC16H10F3NO5S2
Molecular Weight417.39 g/mol
Exact Mass417.00
IUPAC Name2-[methyl-[4-(trifluoromethyl)phenyl]sulfinylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
SMILESCN(c1cc2oc(=O)c(C(=O)O)cc2s1)S(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H10F3NO5S2/c1-20(27(24)9-4-2-8(3-5-9)16(17,18)19)13-7-11-12(26-13)6-10(14(21)22)15(23)25-11/h2-7H,1H3,(H,21,22)
InChIKeyJZEDAAMKCVKJCY-UHFFFAOYSA-N
XLogP3.73
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[methyl-[[3-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
CID 167579732
2-[methyl(oxetan-3-ylmethyl)amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
CID 139550037
2-[methyl-[(4-methylphenyl)methyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
CID 158903943
2-[(4-fluoro-3-methylbenzoyl)-methylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid
CID 159658515
N-[6-(1-hydroxyethenyl)-5-oxothieno[3,2-b]pyran-2-yl]-N,3-dimethylbenzamide
CID 167586068
2-(1,3-dihydroisoindol-2-yl)-5-oxothieno[3,2-b]pyran-6-carboxylic acid
CID 139550187
methyl 2-[methyl-[(3-methylphenyl)carbamoyl]amino]-5-oxothieno[3,2-b]pyran-6-carboxylate
CID 164521210
2-methoxy-4-(trifluoromethyl)benzoic acid
CID 3690873
2-[bis(methylsulfonyl)amino]-4-(trifluoromethyl)benzoic acid
CID 91042691
3-(hydroxymethyl)-7-(trifluoromethyl)chromen-2-one
CID 170712415
2-oxochromene-3,6-dicarboxylic acid
CID 22966
2-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-carboxylic acid
CID 2778104

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[4-(trifluoromethyl)phenyl]sulfinylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid?
The IUPAC name of 2-[methyl-[4-(trifluoromethyl)phenyl]sulfinylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid (CID 164590253) is 2-[methyl-[4-(trifluoromethyl)phenyl]sulfinylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid.
What is the SMILES notation for 2-[methyl-[4-(trifluoromethyl)phenyl]sulfinylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid?
The canonical SMILES for 2-[methyl-[4-(trifluoromethyl)phenyl]sulfinylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid is CN(c1cc2oc(=O)c(C(=O)O)cc2s1)S(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[methyl-[4-(trifluoromethyl)phenyl]sulfinylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid?
The InChIKey is JZEDAAMKCVKJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3NO5S2/c1-20(27(24)9-4-2-8(3-5-9)16(17,18)19)13-7-11-12(26-13)6-10(14(21)22)15(23)25-11/h2-7H,1H3,(H,21,22).
What are the key properties of 2-[methyl-[4-(trifluoromethyl)phenyl]sulfinylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid?
2-[methyl-[4-(trifluoromethyl)phenyl]sulfinylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid has a molecular weight of 417.39 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[4-(trifluoromethyl)phenyl]sulfinylamino]-5-oxothieno[3,2-b]pyran-6-carboxylic acid is sourced from PubChem (CID 164590253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).