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

About 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

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 (PubChem CID 155339619) has the molecular formula C23H26ClNO7S and a molecular weight of 495.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	155339619
Molecular Formula	C23H26ClNO7S
Molecular Weight	495.98 g/mol
Exact Mass	495.11
IUPAC Name	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
SMILES	CCC1c2cc(C(=O)O)c(=O)n([C@H]3C[C@@H]3C)c2-c2cc(Cl)c(OCCCOC)cc2S1(=O)=O
InChI	InChI=1S/C23H26ClNO7S/c1-4-19-13-9-15(23(27)28)22(26)25(17-8-12(17)2)21(13)14-10-16(24)18(32-7-5-6-31-3)11-20(14)33(19,29)30/h9-12,17,19H,4-8H2,1-3H3,(H,27,28)/t12-,17-,19?/m0/s1
InChIKey	NVONTPAFWWVWTO-OWVMMGIVSA-N
XLogP	4.10
TPSA	111.90 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.98
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCC1c2cc(C(=O)O)c(=O)n([C@H]3C[C@@H]3C)c2-c2cc(Cl)c(OCCCOC)cc2S1(=O)=O.

What is the InChIKey of 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?

The InChIKey is NVONTPAFWWVWTO-OWVMMGIVSA-N. The full InChI is InChI=1S/C23H26ClNO7S/c1-4-19-13-9-15(23(27)28)22(26)25(17-8-12(17)2)21(13)14-10-16(24)18(32-7-5-6-31-3)11-20(14)33(19,29)30/h9-12,17,19H,4-8H2,1-3H3,(H,27,28)/t12-,17-,19?/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 495.98 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 155339619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).