9-chloro-5-ethyl-8-(3-methoxypropoxy)-1-[(2S)-2-methylcyclopropyl]-2,6-dioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid

C23H26ClNO6S — CID 155353246

IUPAC9-chloro-5-ethyl-8-(3-methoxypropoxy)-1-[(2S)-2-methylcyclopropyl]-2,6-dioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
SMILESCCC1c2cc(C(=O)O)c(=O)n(C3C[C@@H]3C)c2-c2cc(Cl)c(OCCCOC)cc2S1=O
InChIInChI=1S/C23H26ClNO6S/c1-4-19-13-9-15(23(27)28)22(26)25(17-8-12(17)2)21(13)14-10-16(24)18(11-20(14)32(19)29)31-7-5-6-30-3/h9-12,17,19H,4-8H2,1-3H3,(H,27,28)/t12-,17?,19?,32?/m0/s1
InChIKeyZRTHBHTVZNJOMI-SIJVGMNESA-N
MW479.98 g/mol
LogP4.44
Rot. Bonds8

About 9-chloro-5-ethyl-8-(3-methoxypropoxy)-1-[(2S)-2-methylcyclopropyl]-2,6-dioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid

9-chloro-5-ethyl-8-(3-methoxypropoxy)-1-[(2S)-2-methylcyclopropyl]-2,6-dioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid (PubChem CID 155353246) has the molecular formula C23H26ClNO6S and a molecular weight of 479.98 g/mol. Its IUPAC name is 9-chloro-5-ethyl-8-(3-methoxypropoxy)-1-[(2S)-2-methylcyclopropyl]-2,6-dioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name9-chloro-5-ethyl-8-(3-methoxypropoxy)-1-[(2S)-2-methylcyclopropyl]-2,6-dioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
PubChem CID155353246
Molecular FormulaC23H26ClNO6S
Molecular Weight479.98 g/mol
Exact Mass479.12
IUPAC Name9-chloro-5-ethyl-8-(3-methoxypropoxy)-1-[(2S)-2-methylcyclopropyl]-2,6-dioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
SMILESCCC1c2cc(C(=O)O)c(=O)n(C3C[C@@H]3C)c2-c2cc(Cl)c(OCCCOC)cc2S1=O
InChIInChI=1S/C23H26ClNO6S/c1-4-19-13-9-15(23(27)28)22(26)25(17-8-12(17)2)21(13)14-10-16(24)18(11-20(14)32(19)29)31-7-5-6-30-3/h9-12,17,19H,4-8H2,1-3H3,(H,27,28)/t12-,17?,19?,32?/m0/s1
InChIKeyZRTHBHTVZNJOMI-SIJVGMNESA-N
XLogP4.44
TPSA94.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.98
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-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-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
CID 155339793
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-(3,3-difluorocyclobutyl)-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5H-chromeno[4,3-b]pyridine-3-carboxylic acid
CID 138680364
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
10-chloro-9-(3-methoxypropoxy)-15-oxospiro[1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,1'-cyclopropane]-16-carboxylic acid
CID 163542018
2-chloro-3-(3-methoxypropoxy)-5-methyl-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 134223952
(5R)-9-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-14-oxo-1,2-diazatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaene-15-carboxylic acid;9-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-14-oxo-1,2-diazatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaene-15-carboxylic acid
CID 161221735
10-chloro-9-(3-methoxypropoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclopentane]-3-carboxylic acid
CID 135313556
(6R)-10-chloro-9-(3-methoxypropoxy)-6-(1-methylcyclopropyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118261887
1-cyclopropyl-8-(3-methoxypropoxy)-5-methyl-9-(methylcarbamoyl)-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
CID 155339589

Frequently Asked Questions

What is the IUPAC name of 9-chloro-5-ethyl-8-(3-methoxypropoxy)-1-[(2S)-2-methylcyclopropyl]-2,6-dioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid?
The IUPAC name of 9-chloro-5-ethyl-8-(3-methoxypropoxy)-1-[(2S)-2-methylcyclopropyl]-2,6-dioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid (CID 155353246) is 9-chloro-5-ethyl-8-(3-methoxypropoxy)-1-[(2S)-2-methylcyclopropyl]-2,6-dioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid.
What is the SMILES notation for 9-chloro-5-ethyl-8-(3-methoxypropoxy)-1-[(2S)-2-methylcyclopropyl]-2,6-dioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid?
The canonical SMILES for 9-chloro-5-ethyl-8-(3-methoxypropoxy)-1-[(2S)-2-methylcyclopropyl]-2,6-dioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid is CCC1c2cc(C(=O)O)c(=O)n(C3C[C@@H]3C)c2-c2cc(Cl)c(OCCCOC)cc2S1=O.
What is the InChIKey of 9-chloro-5-ethyl-8-(3-methoxypropoxy)-1-[(2S)-2-methylcyclopropyl]-2,6-dioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid?
The InChIKey is ZRTHBHTVZNJOMI-SIJVGMNESA-N. The full InChI is InChI=1S/C23H26ClNO6S/c1-4-19-13-9-15(23(27)28)22(26)25(17-8-12(17)2)21(13)14-10-16(24)18(11-20(14)32(19)29)31-7-5-6-30-3/h9-12,17,19H,4-8H2,1-3H3,(H,27,28)/t12-,17?,19?,32?/m0/s1.
What are the key properties of 9-chloro-5-ethyl-8-(3-methoxypropoxy)-1-[(2S)-2-methylcyclopropyl]-2,6-dioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid?
9-chloro-5-ethyl-8-(3-methoxypropoxy)-1-[(2S)-2-methylcyclopropyl]-2,6-dioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid has a molecular weight of 479.98 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-5-ethyl-8-(3-methoxypropoxy)-1-[(2S)-2-methylcyclopropyl]-2,6-dioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 155353246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).