1-cyclopropyl-8-(3-methoxypropoxy)-2-oxo-9-thiophen-3-yl-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid

C24H23NO5S2 — CID 155727237

IUPAC1-cyclopropyl-8-(3-methoxypropoxy)-2-oxo-9-thiophen-3-yl-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
SMILESCOCCCOc1cc2c(cc1-c1ccsc1)-c1c(cc(C(=O)O)c(=O)n1C1CC1)CS2
InChIInChI=1S/C24H23NO5S2/c1-29-6-2-7-30-20-11-21-18(10-17(20)14-5-8-31-12-14)22-15(13-32-21)9-19(24(27)28)23(26)25(22)16-3-4-16/h5,8-12,16H,2-4,6-7,13H2,1H3,(H,27,28)
InChIKeySOIVDRTYSYKFCF-UHFFFAOYSA-N
MW469.58 g/mol
LogP5.30
Rot. Bonds8

About 1-cyclopropyl-8-(3-methoxypropoxy)-2-oxo-9-thiophen-3-yl-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid

1-cyclopropyl-8-(3-methoxypropoxy)-2-oxo-9-thiophen-3-yl-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid (PubChem CID 155727237) has the molecular formula C24H23NO5S2 and a molecular weight of 469.58 g/mol. Its IUPAC name is 1-cyclopropyl-8-(3-methoxypropoxy)-2-oxo-9-thiophen-3-yl-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-8-(3-methoxypropoxy)-2-oxo-9-thiophen-3-yl-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
PubChem CID155727237
Molecular FormulaC24H23NO5S2
Molecular Weight469.58 g/mol
Exact Mass469.10
IUPAC Name1-cyclopropyl-8-(3-methoxypropoxy)-2-oxo-9-thiophen-3-yl-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
SMILESCOCCCOc1cc2c(cc1-c1ccsc1)-c1c(cc(C(=O)O)c(=O)n1C1CC1)CS2
InChIInChI=1S/C24H23NO5S2/c1-29-6-2-7-30-20-11-21-18(10-17(20)14-5-8-31-12-14)22-15(13-32-21)9-19(24(27)28)23(26)25(22)16-3-4-16/h5,8-12,16H,2-4,6-7,13H2,1H3,(H,27,28)
InChIKeySOIVDRTYSYKFCF-UHFFFAOYSA-N
XLogP5.30
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 55.30
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-8-(3-methoxypropoxy)-2-oxo-9-thiophen-3-yl-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-8-(3-methoxypropoxy)-2-oxo-9-thiophen-3-yl-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid (CID 155727237) is 1-cyclopropyl-8-(3-methoxypropoxy)-2-oxo-9-thiophen-3-yl-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-8-(3-methoxypropoxy)-2-oxo-9-thiophen-3-yl-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-8-(3-methoxypropoxy)-2-oxo-9-thiophen-3-yl-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid is COCCCOc1cc2c(cc1-c1ccsc1)-c1c(cc(C(=O)O)c(=O)n1C1CC1)CS2.
What is the InChIKey of 1-cyclopropyl-8-(3-methoxypropoxy)-2-oxo-9-thiophen-3-yl-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid?
The InChIKey is SOIVDRTYSYKFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO5S2/c1-29-6-2-7-30-20-11-21-18(10-17(20)14-5-8-31-12-14)22-15(13-32-21)9-19(24(27)28)23(26)25(22)16-3-4-16/h5,8-12,16H,2-4,6-7,13H2,1H3,(H,27,28).
What are the key properties of 1-cyclopropyl-8-(3-methoxypropoxy)-2-oxo-9-thiophen-3-yl-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid?
1-cyclopropyl-8-(3-methoxypropoxy)-2-oxo-9-thiophen-3-yl-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid has a molecular weight of 469.58 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-8-(3-methoxypropoxy)-2-oxo-9-thiophen-3-yl-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 155727237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).