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

C20H20ClNO7S — CID 155339715

IUPAC9-chloro-1-cyclopropyl-8-(2-ethoxyethoxy)-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
SMILESCCOCCOc1cc2c(cc1Cl)-c1c(cc(C(=O)O)c(=O)n1C1CC1)CS2(=O)=O
InChIInChI=1S/C20H20ClNO7S/c1-2-28-5-6-29-16-9-17-13(8-15(16)21)18-11(10-30(17,26)27)7-14(20(24)25)19(23)22(18)12-3-4-12/h7-9,12H,2-6,10H2,1H3,(H,24,25)
InChIKeyVSRPNSCSMGZTGJ-UHFFFAOYSA-N
MW453.90 g/mol
LogP2.90
Rot. Bonds7

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

9-chloro-1-cyclopropyl-8-(2-ethoxyethoxy)-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid (PubChem CID 155339715) has the molecular formula C20H20ClNO7S and a molecular weight of 453.90 g/mol. Its IUPAC name is 9-chloro-1-cyclopropyl-8-(2-ethoxyethoxy)-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name9-chloro-1-cyclopropyl-8-(2-ethoxyethoxy)-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
PubChem CID155339715
Molecular FormulaC20H20ClNO7S
Molecular Weight453.90 g/mol
Exact Mass453.06
IUPAC Name9-chloro-1-cyclopropyl-8-(2-ethoxyethoxy)-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
SMILESCCOCCOc1cc2c(cc1Cl)-c1c(cc(C(=O)O)c(=O)n1C1CC1)CS2(=O)=O
InChIInChI=1S/C20H20ClNO7S/c1-2-28-5-6-29-16-9-17-13(8-15(16)21)18-11(10-30(17,26)27)7-14(20(24)25)19(23)22(18)12-3-4-12/h7-9,12H,2-6,10H2,1H3,(H,24,25)
InChIKeyVSRPNSCSMGZTGJ-UHFFFAOYSA-N
XLogP2.90
TPSA111.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.90
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 9-chloro-1-cyclopropyl-8-(2-ethoxyethoxy)-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid with MolForge

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Related Compounds

1-cyclopropyl-9-(difluoromethyl)-8-(3-methoxypropoxy)-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
CID 155339796
9-chloro-1-cyclopropyl-5-ethyl-8-(3-methoxypropoxy)-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
CID 155339595
9-chloro-1-cyclobutyl-8-(3-methoxypropoxy)-5-methyl-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
CID 155339846
9-chloro-1-cyclopropyl-2-oxo-8-propan-2-yloxy-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
CID 155353091
propan-2-yl 9-chloro-1-cyclopropyl-8-ethoxy-5-methyl-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate
CID 155339681
9-chloro-5-ethyl-8-(3-methoxypropoxy)-1-[(1S,2S)-2-methylcyclopropyl]-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
CID 155339619
9-chloro-1-cyclopropyl-8-[[(2R)-1,4-dioxan-2-yl]methoxy]-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
CID 155727230
9-chloro-1-cyclobutyl-8-(3-methoxypropoxy)-5-methyl-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
CID 155339793
1-cyclopropyl-8-(3-methoxypropoxy)-5-methyl-9-(methylcarbamoyl)-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
CID 155339589
9-chloro-8-(cyclobutylmethoxy)-1-cyclopropyl-5-methyl-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
CID 155727216
9-chloro-1-cyclopropyl-8-(3-methoxypropoxy)-5-(3-methyloxetan-3-yl)-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
CID 155339758
ethyl 8,9-dichloro-1-cyclopropyl-2-oxo-5H-chromeno[4,3-b]pyridine-3-carboxylate
CID 156760210

Frequently Asked Questions

What is the IUPAC name of 9-chloro-1-cyclopropyl-8-(2-ethoxyethoxy)-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid?
The IUPAC name of 9-chloro-1-cyclopropyl-8-(2-ethoxyethoxy)-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid (CID 155339715) is 9-chloro-1-cyclopropyl-8-(2-ethoxyethoxy)-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid.
What is the SMILES notation for 9-chloro-1-cyclopropyl-8-(2-ethoxyethoxy)-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid?
The canonical SMILES for 9-chloro-1-cyclopropyl-8-(2-ethoxyethoxy)-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid is CCOCCOc1cc2c(cc1Cl)-c1c(cc(C(=O)O)c(=O)n1C1CC1)CS2(=O)=O.
What is the InChIKey of 9-chloro-1-cyclopropyl-8-(2-ethoxyethoxy)-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid?
The InChIKey is VSRPNSCSMGZTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO7S/c1-2-28-5-6-29-16-9-17-13(8-15(16)21)18-11(10-30(17,26)27)7-14(20(24)25)19(23)22(18)12-3-4-12/h7-9,12H,2-6,10H2,1H3,(H,24,25).
What are the key properties of 9-chloro-1-cyclopropyl-8-(2-ethoxyethoxy)-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid?
9-chloro-1-cyclopropyl-8-(2-ethoxyethoxy)-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid has a molecular weight of 453.90 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-1-cyclopropyl-8-(2-ethoxyethoxy)-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 155339715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).