1-cyclopropyl-9-(difluoromethyl)-8-(3-methoxypropoxy)-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid

C21H21F2NO7S — CID 155339796

IUPAC1-cyclopropyl-9-(difluoromethyl)-8-(3-methoxypropoxy)-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
SMILESCOCCCOc1cc2c(cc1C(F)F)-c1c(cc(C(=O)O)c(=O)n1C1CC1)CS2(=O)=O
InChIInChI=1S/C21H21F2NO7S/c1-30-5-2-6-31-16-9-17-14(8-13(16)19(22)23)18-11(10-32(17,28)29)7-15(21(26)27)20(25)24(18)12-3-4-12/h7-9,12,19H,2-6,10H2,1H3,(H,26,27)
InChIKeyRUEUYSRJQCFVSO-UHFFFAOYSA-N
MW469.46 g/mol
LogP3.19
Rot. Bonds8

About 1-cyclopropyl-9-(difluoromethyl)-8-(3-methoxypropoxy)-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid

1-cyclopropyl-9-(difluoromethyl)-8-(3-methoxypropoxy)-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid (PubChem CID 155339796) has the molecular formula C21H21F2NO7S and a molecular weight of 469.46 g/mol. Its IUPAC name is 1-cyclopropyl-9-(difluoromethyl)-8-(3-methoxypropoxy)-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-9-(difluoromethyl)-8-(3-methoxypropoxy)-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
PubChem CID155339796
Molecular FormulaC21H21F2NO7S
Molecular Weight469.46 g/mol
Exact Mass469.10
IUPAC Name1-cyclopropyl-9-(difluoromethyl)-8-(3-methoxypropoxy)-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
SMILESCOCCCOc1cc2c(cc1C(F)F)-c1c(cc(C(=O)O)c(=O)n1C1CC1)CS2(=O)=O
InChIInChI=1S/C21H21F2NO7S/c1-30-5-2-6-31-16-9-17-14(8-13(16)19(22)23)18-11(10-32(17,28)29)7-15(21(26)27)20(25)24(18)12-3-4-12/h7-9,12,19H,2-6,10H2,1H3,(H,26,27)
InChIKeyRUEUYSRJQCFVSO-UHFFFAOYSA-N
XLogP3.19
TPSA111.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-9-(difluoromethyl)-8-(3-methoxypropoxy)-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-9-(difluoromethyl)-8-(3-methoxypropoxy)-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid (CID 155339796) is 1-cyclopropyl-9-(difluoromethyl)-8-(3-methoxypropoxy)-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-9-(difluoromethyl)-8-(3-methoxypropoxy)-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-9-(difluoromethyl)-8-(3-methoxypropoxy)-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid is COCCCOc1cc2c(cc1C(F)F)-c1c(cc(C(=O)O)c(=O)n1C1CC1)CS2(=O)=O.
What is the InChIKey of 1-cyclopropyl-9-(difluoromethyl)-8-(3-methoxypropoxy)-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid?
The InChIKey is RUEUYSRJQCFVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO7S/c1-30-5-2-6-31-16-9-17-14(8-13(16)19(22)23)18-11(10-32(17,28)29)7-15(21(26)27)20(25)24(18)12-3-4-12/h7-9,12,19H,2-6,10H2,1H3,(H,26,27).
What are the key properties of 1-cyclopropyl-9-(difluoromethyl)-8-(3-methoxypropoxy)-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid?
1-cyclopropyl-9-(difluoromethyl)-8-(3-methoxypropoxy)-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid has a molecular weight of 469.46 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-9-(difluoromethyl)-8-(3-methoxypropoxy)-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 155339796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).